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"LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220731", "EXTRACTSCAN": "6079", "SCANS": "6079", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=CC(=O)OC2=C1C=CC(=C2)O", "INCHI": "InChI=1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3", "FORMULA": "C10H8O3", "INCHIAUX": "HSHNITRMYYLLCV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O]", "SPLASH": "splash10-004i-2900000000-7c226fd8b9a8e8dbc9ec"}, "peaks": [[77.041, 215.0], [91.056503, 110.0], [93.072304, 91.0], [103.0569, 191.0], [105.072304, 233.0], [121.067497, 237.0], [177.055099, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT100340 Serotonin hydrochloride|5-HT|5-Hydoxytryptamine hydrochloride|3-(2-Aminoethyl)-5-hydroxyindole 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"[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][Branch1][=C][N][Ring1][Branch2][C][C][N]", "SPLASH": "splash10-03fr-0900000000-a07444a152d3237c1287"}, "peaks": [[160.0746, 999.0], [176.949997, 64.0], [176.985397, 77.0], [177.021103, 67.0], [177.065201, 101.0], [177.096497, 639.0]], "ms2_explained_intensity": 0.5131}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT100353 5-Methylcytosine hydrochloride|4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride|4-amino-5-methyl-3H-pyrimidin-2-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "126.067000", "EXACTMASS": "125.058912", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220738", "EXTRACTSCAN": "6083", "SCANS": "6083", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=C(NC(=O)N=C1)N", "INCHI": "InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h8H,6H2", "FORMULA": "C5H7N3O", "INCHIAUX": "LRSASMSXMSNRBT-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N]", "SPLASH": "splash10-004i-1900000000-4ff37c2278d6f6e2e7ec"}, "peaks": [[83.056999, 160.0], [109.034698, 123.0], [126.064301, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT100420 Anthranilic acid|2-AA|o???Aminobenzoic Acid|Vitamin L1|2-Carboxyaniline|2-aminobenzoate|2-aminobenzoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "138.055000", "EXACTMASS": "137.047678", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220748", "EXTRACTSCAN": "6088", "SCANS": "6088", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C(C(=C1)C(=O)O)N", "INCHI": "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H", "FORMULA": "C7H7NO2", "INCHIAUX": "RWZYAGGXGHYGMB-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-00di-4900000000-ced516c33c444396d9ff"}, "peaks": [[65.039902, 109.0], [92.050201, 354.0], [120.043999, 999.0], [138.055496, 22.0]], "ms2_explained_intensity": 0.9117}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT100440 Cadaverine|1,5-Pentanediamine|1,5-Diaminopentane|Pentamethylenediamine|pentane-1,5-diamine", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "103.123000", "EXACTMASS": "102.115698", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": 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"6156", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1CC(C(=O)O)N)O)O", "INCHI": "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H", "FORMULA": "C9H11NO4", "INCHIAUX": "WTDRDQBEARUVNC-LURJTMIESA-N", "SELFIES": "[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O]", "SPLASH": "splash10-0f6t-0900000000-cb28c8bb40219a95325f"}, "peaks": [[107.054901, 104.0], [139.0439, 240.0], [152.072495, 591.0], [181.050293, 117.0], [197.939102, 116.0], [197.979507, 93.0], [198.076599, 999.0]], "ms2_explained_intensity": 0.0518}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101560 Sinapic acid|SA|Sin|Sinapate|Sinapinic acid|3,5-dimethoxy-4-hydroxycinnamic acid|4-Hydroxy-3,5-dimethoxy-cinnamic acid|(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "225.076000", "EXACTMASS": "224.068473", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220884", "EXTRACTSCAN": "6157", "SCANS": "6157", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C=CC(=O)O", "INCHI": "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H", "FORMULA": "C11H12O5", "INCHIAUX": "PCMORTLOPMLEFB-ONEGZZNKSA-N", "SELFIES": "[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1590000000-6e33a02a29e75ec8454a"}, "peaks": [[91.060303, 273.0], [119.057503, 210.0], [147.053406, 168.0], [175.049805, 253.0], [193.011093, 471.0], [207.076706, 354.0], [208.045807, 205.0], [209.043198, 999.0], [225.076294, 187.0]], "ms2_explained_intensity": 0.3202}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101593 3'-Dephosphocoenzyme A|dephospho CoA|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]p", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "688.157000", "EXACTMASS": "687.148878", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220888", "EXTRACTSCAN": "6159", "SCANS": "6159", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O", "INCHI": "InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1/f/h23-24,34,36H,22H2", "FORMULA": "C21H35N7O13P2S", "INCHIAUX": "KDTSHFARGAKYJN-DRCCLKDXSA-N", "SELFIES": "[C][C][Branch1][C][C][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][O]", "SPLASH": "splash10-000i-0010009000-863989d816d3ec2e48e3"}, "peaks": [[261.126892, 200.0], [687.836487, 90.0], [687.919189, 128.0], [687.981506, 151.0], [688.156677, 999.0]], "ms2_explained_intensity": 0.1276}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101600 3-Hydroxy-DL-kynurenine|DL-3-Hydroxykynurenine|alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid|3-(3-hydroxyanthraniloyl)alanine|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "225.087000", "EXACTMASS": "224.079707", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220889", "EXTRACTSCAN": "6160", "SCANS": "6160", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N", "INCHI": "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H", "FORMULA": "C10H12N2O4", "INCHIAUX": "VCKPUUFAIGNJHC-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-004i-0090000000-a5714a5db8897895ca28"}, "peaks": [[208.069702, 115.0], [224.075897, 132.0], [225.087494, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101603 3-Hydroxy-DL-kynurenine|DL-3-Hydroxykynurenine|alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid|3-(3-hydroxyanthraniloyl)alanine|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "225.087000", "EXACTMASS": "224.079707", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220891", "EXTRACTSCAN": "6161", "SCANS": "6161", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N", "INCHI": "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H", "FORMULA": "C10H12N2O4", "INCHIAUX": "VCKPUUFAIGNJHC-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-0a6r-0190000000-ab1a8b06fe55defc1528"}, "peaks": [[110.070602, 128.0], [136.046997, 91.0], [152.089203, 200.0], [208.077698, 260.0], [208.956802, 145.0], [209.049896, 666.0], [224.744598, 92.0], [224.929794, 90.0], [224.978302, 147.0], [224.998398, 106.0], [225.087494, 999.0]], "ms2_explained_intensity": 0.0311}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101630 Acetylcholine chloride|Ach|2-Acetoxyethyltrimethylammonium chloride|Acetylcholinium chloride|Aceolinc|Arterocholine|Miochol|Ovisot|2-acetyloxyethyl-trimethylazanium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "146.118000", "EXACTMASS": "146.117555", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220893", "EXTRACTSCAN": "6162", "SCANS": "6162", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=O)OCC[N+](C)(C)C", "INCHI": "InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1", "FORMULA": "C7H16NO2+", "INCHIAUX": "OIPILFWXSMYKGL-UHFFFAOYSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]", "SPLASH": "splash10-0002-0900000000-b2c159ffb465c902d7e9"}, "peaks": [[87.0457, 105.0], [145.959106, 11.0], [146.118103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101633 Acetylcholine chloride|Ach|2-Acetoxyethyltrimethylammonium chloride|Acetylcholinium chloride|Aceolinc|Arterocholine|Miochol|Ovisot|2-acetyloxyethyl-trimethylazanium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "146.118000", "EXACTMASS": "146.117555", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220895", "EXTRACTSCAN": "6163", "SCANS": "6163", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=O)OCC[N+](C)(C)C", "INCHI": "InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1", "FORMULA": "C7H16NO2+", "INCHIAUX": "OIPILFWXSMYKGL-UHFFFAOYSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]", "SPLASH": "splash10-000j-9800000000-2ece86a61a4ecc85a557"}, "peaks": [[87.044197, 999.0], [146.064804, 60.0], [146.118103, 905.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101650 Adenosine-3',5'-cyclicmonophosphate|cAMP|Cyclic AMP|Adenosine 3???,5???-cyclophosphate|Cyclic-3',5'-adenylic acid|(1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "330.060000", "EXACTMASS": "329.052520", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220897", "EXTRACTSCAN": "6164", "SCANS": "6164", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O", "INCHI": "InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2", "FORMULA": "C10H12N5O6P", "INCHIAUX": "IVOMOUWHDPKRLL-KQYNXXCUSA-N", "SELFIES": "[C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][Branch1][O]", "SPLASH": "splash10-001i-0009000000-df166b39c33776f99b12"}, "peaks": [[136.063202, 94.0], [329.891113, 26.0], [330.060303, 999.0]], "ms2_explained_intensity": 0.084}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101653 Adenosine-3',5'-cyclicmonophosphate|cAMP|Cyclic AMP|Adenosine 3???,5???-cyclophosphate|Cyclic-3',5'-adenylic acid|(1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "330.060000", "EXACTMASS": "329.052520", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220899", "EXTRACTSCAN": "6165", "SCANS": "6165", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O", "INCHI": "InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2", "FORMULA": "C10H12N5O6P", "INCHIAUX": "IVOMOUWHDPKRLL-KQYNXXCUSA-N", "SELFIES": "[C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][Branch1][O]", "SPLASH": "splash10-001i-0209000000-378a753de638a35a4dc2"}, "peaks": [[136.064804, 332.0], [329.885712, 54.0], [329.974915, 92.0], [330.060303, 999.0]], "ms2_explained_intensity": 0.2248}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101663 Adenosine-5'-diphospho-glucose disodium salt|ADPG|ADP-glc|ADP-Glucose|[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.090000", "EXACTMASS": "589.082238", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220902", "EXTRACTSCAN": "6167", "SCANS": "6167", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O", "INCHI": "InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2", "FORMULA": "C16H25N5O15P2", "INCHIAUX": "WFPZSXYXPSUOPY-ROYWQJLOSA-N", "SELFIES": "[C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][Branch2][Branch1][Ring1][C][Branch2][Ring2][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]", "SPLASH": "splash10-004l-0000950000-9942590e999ac26a188f"}, "peaks": [[428.038605, 999.0], [590.090027, 474.0], [590.182678, 126.0]], "ms2_explained_intensity": 0.6248}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101693 Allantoin|Glyoxylic Acid Diureide|5-Ureidohydantoin|Glyoxylidiureide|Alantan|Allantol|Cordianine|(2,5-Dioxo-4-imidazolidinyl)urea|Sebical|Hemocane|cordanine|(2,5-dioxoimidazolidin-4-yl)urea", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "159.052000", "EXACTMASS": "158.043990", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220904", "EXTRACTSCAN": "6168", "SCANS": "6168", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1(C(=O)NC(=O)N1)NC(=O)N", "INCHI": "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2", "FORMULA": "C4H6N4O3", "INCHIAUX": "POJWUDADGALRAB-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=Branch1][C][=O][N]", "SPLASH": "splash10-0a4i-0900000000-56405a4e952d7cf0df35"}, "peaks": [[116.0457, 103.0], [158.988495, 112.0], [159.051804, 999.0]], "ms2_explained_intensity": 0.0848}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101703 Amantadine hydrochloride|1-Adamantanamine hydrochloride|1-Adamantylamine hydrochloride|1-Aminoadamantane hydrochloride|Tricyclodecane Hydrochloride|Amazolon|Mantadine|Mantadix|Midantan|Symadine|Symmet", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "152.144000", "EXACTMASS": "151.136100", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220908", "EXTRACTSCAN": "6170", "SCANS": "6170", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C2CC3CC1CC(C2)(C3)N", "INCHI": "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2", "FORMULA": "C10H17N", "INCHIAUX": "DKNWSYNQZKUICI-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#Branch1][N]", "SPLASH": "splash10-0udr-0900000000-ef9a994be1723245c3ee"}, "peaks": [[135.118896, 894.0], [152.109497, 57.0], [152.143906, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101723 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin|aniline", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "94.065700", "EXACTMASS": "93.057849", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220912", "EXTRACTSCAN": "6172", "SCANS": "6172", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C(C=C1)N", "INCHI": "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2", "FORMULA": "C6H7N", "INCHIAUX": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]", "SPLASH": "splash10-0006-9000000000-b907e2c82acbd5112cbc"}, "peaks": [[77.034698, 315.0], [78.478897, 85.0], [94.065697, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101740 Benzamidine hydrochloride hydrate|Amidinobenzene hydrochloride|Benzamidinium chloride|Benzenecarboximidamide hydrochloride|benzenecarboximidamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "121.077000", "EXACTMASS": "120.068748", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220914", "EXTRACTSCAN": "6173", "SCANS": "6173", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C(C=C1)C(=N)N", "INCHI": "InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2/b8-7-", "FORMULA": "C7H8N2", "INCHIAUX": "PXXJHWLDUBFPOL-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N]", "SPLASH": "splash10-00di-0900000000-eb13832dd0270bb326a9"}, "peaks": [[104.049698, 21.0], [121.017197, 17.0], [121.0765, 999.0]], "ms2_explained_intensity": 0.0203}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101770 Caffeic acid|trans-Caffeate|3,4-Dihydroxycinnamic acid|3,4-Dihydroxybenzeneacrylic acid|3-(3,4-Dihydroxyphenyl)propenoic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "181.050000", "EXACTMASS": "180.042259", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220916", "EXTRACTSCAN": "6174", "SCANS": "6174", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C=CC(=O)O)O)O", "INCHI": "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H", "FORMULA": "C9H8O4", "INCHIAUX": "QAIPRVGONGVQAS-DUXPYHPUSA-N", "SELFIES": "[C][=C][C][=Branch1][S][=C][Branch1][N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][O][O]", "SPLASH": "splash10-03dr-2900000000-bc705ff94104d2ef4a78"}, "peaks": [[63.0247, 27.0], [77.037498, 67.0], [79.054298, 48.0], [89.038803, 508.0], [98.960403, 24.0], [99.510803, 52.0], [107.050499, 52.0], [117.033302, 351.0], [133.049301, 23.0], [134.034195, 25.0], [135.044098, 393.0], [145.027802, 353.0], [163.038101, 999.0], [181.050095, 43.0]], "ms2_explained_intensity": 0.8944}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101870 Cystathionine|DL,DL-allo-Cystathionine|S-(2-Amino-2-carboxyethyl)homocysteine|2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "223.075000", "EXACTMASS": "222.067428", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220923", "EXTRACTSCAN": "6177", "SCANS": "6177", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CSCC(C(=O)O)N)C(C(=O)O)N", "INCHI": "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H", "FORMULA": "C7H14N2O4S", "INCHIAUX": "ILRYLPWNYFXEMH-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][=N][C][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-00di-0090000000-0b45ba119c02a4f3ee06"}, "peaks": [[134.034302, 42.0], [207.042206, 129.0], [222.982895, 30.0], [223.075195, 999.0]], "ms2_explained_intensity": 0.1075}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101873 Cystathionine|DL,DL-allo-Cystathionine|S-(2-Amino-2-carboxyethyl)homocysteine|2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "223.075000", "EXACTMASS": "222.067428", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220924", "EXTRACTSCAN": "6178", "SCANS": "6178", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CSCC(C(=O)O)N)C(C(=O)O)N", "INCHI": "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H", "FORMULA": "C7H14N2O4S", "INCHIAUX": "ILRYLPWNYFXEMH-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][=N][C][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-05fr-0190000000-2599c96fd7599d65f648"}, "peaks": [[88.029503, 60.0], [134.035995, 216.0], [191.015503, 55.0], [207.045197, 819.0], [223.075195, 999.0]], "ms2_explained_intensity": 0.3811}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101880 Cytidine,cell culture tested|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "244.093000", "EXACTMASS": "243.085521", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220926", "EXTRACTSCAN": "6179", "SCANS": "6179", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O", "INCHI": "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2", "FORMULA": "C9H13N3O5", "INCHIAUX": "UHDGCWIWMRVCDJ-XVFCMESISA-N", "SELFIES": "[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]", "SPLASH": "splash10-01ox-0590000000-0ae06e42d935a461471c"}, "peaks": [[112.052002, 613.0], [244.018997, 36.0], [244.093307, 999.0]], "ms2_explained_intensity": 0.372}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101883 Cytidine,cell culture tested|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "244.093000", "EXACTMASS": "243.085521", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220928", "EXTRACTSCAN": "6180", "SCANS": "6180", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O", "INCHI": "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2", "FORMULA": "C9H13N3O5", "INCHIAUX": "UHDGCWIWMRVCDJ-XVFCMESISA-N", "SELFIES": "[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]", "SPLASH": "splash10-03di-0930000000-013df0060ba12543f560"}, "peaks": [[112.053902, 999.0], [133.054794, 49.0], [244.0047, 47.0], [244.093307, 336.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101893 Cytidine-3',5'-cyclicmonophosphate|cCMP|3',5'-Cyclic CMP|4-amino-1-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "306.049000", "EXACTMASS": "305.041286", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220932", "EXTRACTSCAN": "6182", "SCANS": "6182", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O", "INCHI": "InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2", "FORMULA": "C9H12N3O7P", "INCHIAUX": "WCPTXJJVVDAEMW-XVFCMESISA-N", "SELFIES": "[C][C][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][Ring1][O]", "SPLASH": "splash10-08fr-0906000000-bcb368aa05035362be5e"}, "peaks": [[112.0532, 999.0], [305.927094, 65.0], [306.049103, 602.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101900 Cytidine-5'-diphosphate sodium salt hydrate,from yeast|CDP Sodium Salt|Cytidine 5'-Diphosphoric Acid|[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen p", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.026000", "EXACTMASS": "403.018182", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220934", "EXTRACTSCAN": "6183", "SCANS": "6183", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O", "INCHI": "InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2", "FORMULA": "C9H15N3O11P2", "INCHIAUX": "ZWIADYZPOWUWEW-XVFCMESISA-N", "SELFIES": "[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]", "SPLASH": "splash10-0udi-0003900000-bf4bac88e45bac7600e8"}, "peaks": [[105.061501, 101.0], [387.148193, 435.0], [404.172791, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT101903 Cytidine-5'-diphosphate sodium salt hydrate,from yeast|CDP Sodium Salt|Cytidine 5'-Diphosphoric Acid|[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen p", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", 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salt|Glycyrrhizin|3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid ammonium salt|(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,1", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "823.412000", "EXACTMASS": "822.403786", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220970", "EXTRACTSCAN": "6201", "SCANS": "6201", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C", "INCHI": "InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H", "FORMULA": "C42H62O16", "INCHIAUX": "LPLVUJXQOOQHMX-QWBHMCJMSA-N", "SELFIES": "[C][C][Branch2][=Branch2][Ring2][C][C][C][C][Branch2][Branch2][N][C][Branch2][Branch1][S][C][Ring1][=Branch1][Branch2][Branch1][=Branch2][C][C][C][Ring1][#Branch2][O][C][C][Branch2][Ring1][Ring2][C][Branch1][S][C][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C][C][Branch2][Ring1][Ring2][C][Branch1][S][C][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring2][Branch1][Branch2][Ring1][O][C][C][C][Branch2][Ring1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C]", "SPLASH": "splash10-0udi-0000901000-4db701f7c2811241ed4c"}, "peaks": [[453.335785, 999.0], [471.346802, 73.0], [647.379578, 131.0], [823.411621, 110.0]], "ms2_explained_intensity": 0.9162}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102400 Guanine|2-Amino-6-hydroxypurine|2-Amino-6-oxypurine|2-Aminohypoxanthine|Guanine enol|6-Hydroxy-2-aminopurine|2-amino-3,7-dihydropurin-6-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "152.057000", "EXACTMASS": "151.049410", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220973", "EXTRACTSCAN": "6202", "SCANS": "6202", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(N1)C(=O)N=C(N2)N", "INCHI": "InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,9H,6H2", "FORMULA": "C5H5N5O", "INCHIAUX": "UYTPUPDQBNUYGX-UHFFFAOYSA-N", "SELFIES": "[C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][Ring2][N][Ring1][Branch2][N]", "SPLASH": "splash10-0udi-0900000000-1d40a20f7e5bbe86e437"}, "peaks": [[111.020599, 120.0], [131.532104, 107.0], [152.057205, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102410 Guanosine|GR|Guanidine|Guanine Riboside|Vernine|9-(beta-D-Ribofuranosyl)guanine|Guanine-9-beta-D-ribofuranoside|2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "284.099000", "EXACTMASS": "283.091669", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220975", "EXTRACTSCAN": "6203", "SCANS": "6203", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N", "INCHI": "InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2", "FORMULA": "C10H13N5O5", "INCHIAUX": "NYHBQMYGNKIUIF-UUOKFMHZSA-N", "SELFIES": "[C][=N][C][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][N][C][=Branch1][=Branch1][=N][C][Ring1][S][=O][N]", "SPLASH": "splash10-0f89-0590000000-d97635594cf970296ce3"}, "peaks": [[152.058502, 646.0], [283.982697, 32.0], [284.099487, 999.0]], "ms2_explained_intensity": 0.3852}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102413 Guanosine|GR|Guanidine|Guanine Riboside|Vernine|9-(beta-D-Ribofuranosyl)guanine|Guanine-9-beta-D-ribofuranoside|2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "284.099000", "EXACTMASS": "283.091669", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220977", "EXTRACTSCAN": "6204", "SCANS": "6204", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N", "INCHI": "InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2", "FORMULA": "C10H13N5O5", "INCHIAUX": "NYHBQMYGNKIUIF-UUOKFMHZSA-N", "SELFIES": "[C][=N][C][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][N][C][=Branch1][=Branch1][=N][C][Ring1][S][=O][N]", "SPLASH": "splash10-0udi-0930000000-50529ef9a70b085e9f0a"}, "peaks": [[152.061493, 999.0], [283.993713, 33.0], [284.013214, 34.0], [284.099487, 318.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102420 Guanosine-3',5'-cyclic monophosphate|cGMP|cyclic GMP|2-amino-9-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-purin-6-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "346.055000", "EXACTMASS": "345.047434", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220979", "EXTRACTSCAN": "6205", "SCANS": "6205", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O", "INCHI": "InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18H,11H2", "FORMULA": "C10H12N5O7P", "INCHIAUX": "ZOOGRGPOEVQQDX-UUOKFMHZSA-N", "SELFIES": "[C][C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][=Branch1][O]", "SPLASH": "splash10-0udi-0901000000-3b780f7c378c19baa08d"}, "peaks": [[135.031998, 263.0], [152.058197, 999.0], [346.055206, 168.0]], "ms2_explained_intensity": 0.8825}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102440 Guanosine-5'-diphosphoglucose sodium salt|GDPG|GDP-glucose|GDP-Glc|[(2R,3S,4R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.085000", "EXACTMASS": "605.077153", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220983", "EXTRACTSCAN": "6207", "SCANS": "6207", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N", "INCHI": "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14?,15u/m1/s1/f/h19,29,31H,17H2", "FORMULA": "C16H25N5O16P2", "INCHIAUX": "MVMSCBBUIHUTGJ-IKVBDKFJSA-N", "SELFIES": "[C][=N][C][=C][Branch2][Branch1][N][N][Ring1][Branch1][C][C][Branch2][Branch1][Ring1][C][Branch2][Ring2][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][N][C][=Branch1][#Branch1][=N][C][Ring2][Ring2][Ring1][=O][N]", "SPLASH": "splash10-0a4i-0000109000-32cf574a5ebef7a799f8"}, "peaks": [[444.0401, 228.0], [605.82428, 67.0], [605.911011, 63.0], [606.085022, 999.0]], "ms2_explained_intensity": 0.168}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102550 3-Indoleacetic acid|IAA|3-IAA|Indoleacetate|Indole-3-acetic acid|Heteroauxin|Rhizopin|omega-Skatole carboxylic acid|Rhizopon A|2-(1H-indol-3-yl)acetic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "176.071000", "EXACTMASS": "175.063329", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220991", "EXTRACTSCAN": "6211", "SCANS": "6211", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C2C(=C1)C(=CN2)CC(=O)O", "INCHI": "InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H", "FORMULA": "C10H9NO2", "INCHIAUX": "SEOVTRFCIGRIMH-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-0900000000-e9b5b9da72582af29e7f"}, "peaks": [[130.065399, 139.0], [176.031799, 31.0], [176.071106, 999.0]], "ms2_explained_intensity": 0.1189}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102563 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl|9-[(2R,3R,4S,5R)-3,4-dihydroxy-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "269.089000", "EXACTMASS": "268.080769", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220997", "EXTRACTSCAN": "6214", "SCANS": "6214", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O", "INCHI": "InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H", "FORMULA": "C10H12N4O5", "INCHIAUX": "UGQMRVRMYYASKQ-KQYNXXCUSA-N", "SELFIES": "[C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]", "SPLASH": "splash10-000i-0900000000-3100ba46ceaf2b447d1c"}, "peaks": [[94.0411, 85.0], [110.035896, 182.0], [119.036301, 147.0], [137.047394, 999.0]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102580 Inosine-5'-monophosphate|IMP|5'-IMP|I-5'-P|5'-inosinate|Inosinic Acid|[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "349.055000", "EXACTMASS": "348.047100", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000220999", "EXTRACTSCAN": "6215", "SCANS": "6215", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O", "INCHI": "InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19H", "FORMULA": "C10H13N4O8P", "INCHIAUX": "GRSZFWQUAKGDAV-KQYNXXCUSA-N", "SELFIES": "[C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C][C][Branch2][Ring1][Branch1][C][Branch1][P][C][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]", "SPLASH": "splash10-000i-1900000000-4cef055d1aaf4ba7221c"}, "peaks": [[94.042, 24.0], [97.028999, 114.0], [110.035301, 43.0], [119.036201, 33.0], [137.046799, 999.0], [349.054901, 11.0]], "ms2_explained_intensity": 0.991}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102600 Isobutyryl coenzyme A (C4:0) lithium salt|Isobutyryl-CoA|2-Methylpropanoyl-CoA|S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydr", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "838.165000", "EXACTMASS": "837.157074", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221001", "EXTRACTSCAN": "6216", "SCANS": "6216", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O", "INCHI": "InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1/f/h27-28,38-39,41,43H,26H2", "FORMULA": "C25H42N7O17P3S", "INCHIAUX": "AEWHYWSPVRZHCT-NNYIDDMCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]", "SPLASH": "splash10-0019-1319100060-50cf512787cf2ea5873c"}, "peaks": [[99.511002, 118.0], [136.059006, 286.0], 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"PHIQHXFUZVPYII-ZCFIWIBFSA-N", "SELFIES": "[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O]", "SPLASH": "splash10-0zg0-9400000000-d7a7b8965225d8c3c4fa"}, "peaks": [[57.033699, 52.0], [58.066101, 426.0], [59.0737, 142.0], [60.081902, 395.0], [61.0322, 29.0], [85.028702, 999.0], [102.091103, 695.0], [103.039299, 404.0], [162.113007, 28.0]], "ms2_explained_intensity": 0.6782}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT102710 Leucylleucyltyrosine|LLY|Leu-Leu-Tyr|Leucyl-leucyl-tyrosine|(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "408.250000", "EXACTMASS": "407.242021", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", 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acid|Glu|L-Glutamate|alpha-Glutamic acid|L-alpha-Aminoglutaric Acid|(S)-2-Aminopentanedioic acid|L-1-Aminopropane-1,3-dicarboxylic Acid|1-Aminopropane-1,3-dicarboxylic acid|Aciglut|Glusate|", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "148.061000", "EXACTMASS": "147.053158", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221019", "EXTRACTSCAN": "6225", "SCANS": "6225", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CC(=O)O)C(C(=O)O)N", "INCHI": "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H", "FORMULA": "C5H9NO4", "INCHIAUX": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "SELFIES": "[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": 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4-hydroxy-benzoate|p-Hydroxybenzoic acid sodium salt|4-Hydroxybenzoic acid sodium salt|Hydroxybenzenecarboxylic acid|4-hydroxybenzoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "139.039000", "EXACTMASS": "138.031694", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221067", "EXTRACTSCAN": "6250", "SCANS": "6250", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CC=C1C(=O)O)O", "INCHI": "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H", "FORMULA": "C7H6O3", "INCHIAUX": "FJKROLUGYXJWQN-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-0072-6900000000-c4616667abf802766085"}, "peaks": [[95.050301, 999.0], [121.029297, 923.0], [139.039505, 509.0]], 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"InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m0/s1/f/h24-25,33H", "FORMULA": "C23H27N5O7S", "INCHIAUX": "IVBHGBMCVLDMKU-LDNFRZNASA-N", "SELFIES": "[C][C][N][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][O][C][Branch1][Ring2][S][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-0900000000-c2bfda2b86672b22c7d3"}, "peaks": [[114.038803, 55.0], [115.051003, 74.0], [132.045502, 30.0], [143.083206, 999.0], [160.045197, 172.0], [376.097504, 31.0], [518.170898, 32.0]], "ms2_explained_intensity": 0.2204}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103233 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine|piperidine", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "86.096900", "EXACTMASS": "85.089149", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221071", "EXTRACTSCAN": "6252", "SCANS": "6252", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1CCNCC1", "INCHI": "InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2", "FORMULA": "C5H11N", "INCHIAUX": "NQRYJNQNLNOLGT-UHFFFAOYSA-N", "SELFIES": "[C][C][C][N][C][C][Ring1][=Branch1]", "SPLASH": "splash10-000i-9000000000-fb023265d12be20ad0f6"}, "peaks": [[69.070999, 79.0], [86.066002, 10.0], [86.096901, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103243 PIPES|PIPES|1,4-Piperazinediethanesulfonic acid|Piperazine-1,4-bis(2-ethanesulfonic acid)|Piperazine-N,N???-bis(2-ethanesulfonic acid)|2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "303.068000", "EXACTMASS": "302.060628", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221073", "EXTRACTSCAN": "6253", "SCANS": "6253", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O", "INCHI": "InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/f/h11,14H", "FORMULA": "C8H18N2O6S2", "INCHIAUX": "IHPYMWDTONKSCO-UHFFFAOYSA-N", "SELFIES": "[C][C][N][Branch1][S][C][C][N][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]", "SPLASH": "splash10-0h2b-9800000000-8eae5b4b57aabc3a82ac"}, "peaks": [[70.065804, 999.0], [84.080803, 359.0], [97.077202, 376.0], [98.084801, 647.0], [112.101097, 232.0], [113.1082, 293.0], [127.123901, 373.0], [152.038696, 965.0], [192.057999, 297.0]], "ms2_explained_intensity": 0.8661}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103250 4-Nitrophenol|PNP|p-Nitrophenol|4-Nitrohydroxybenzene|4-Hydroxynitrobenzene|Niphen|Paranitrophenol|4-nitrophenol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "140.035000", "EXACTMASS": "139.026943", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221075", "EXTRACTSCAN": "6254", 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"INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "137.071000", "EXACTMASS": "137.070939", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221079", "EXTRACTSCAN": "6256", "SCANS": "6256", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CN1C=CC=CC1=C[NH+]=O", "INCHI": "InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1", "FORMULA": "C7H9N2O+", "INCHIAUX": "JBKPUQTUERUYQE-VOTSOKGWSA-O", "SELFIES": "[C][N][C][=C][C][=C][C][Ring1][=Branch1][=C][NH1+1][=O]", "SPLASH": "splash10-00ko-4900000000-4f71d71d41ee2c3f0b00"}, "peaks": [[92.052299, 145.0], [93.059502, 855.0], [119.062698, 999.0], [120.071404, 283.0], [137.071503, 921.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103313 Pyridine-2-aldoxime methochloride|2-PAM|Pralidoxime chloride|Protopam chloride|2-Formyl-1-methylpyridinium chloride oxime|Pyridine-2-carbaldoxime Methochloride|1-Methyl-2-aldoximinopyridinium chloride", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "137.071000", "EXACTMASS": "137.070939", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221081", "EXTRACTSCAN": "6257", "SCANS": "6257", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CN1C=CC=CC1=C[NH+]=O", "INCHI": "InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1", "FORMULA": "C7H9N2O+", "INCHIAUX": "JBKPUQTUERUYQE-VOTSOKGWSA-O", "SELFIES": "[C][N][C][=C][C][=C][C][Ring1][=Branch1][=C][NH1+1][=O]", "SPLASH": "splash10-00kf-9200000000-253102367b84323458aa"}, "peaks": [[65.038498, 101.0], [66.046501, 148.0], [67.041901, 59.0], [78.0336, 147.0], 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"C8H11NO3", "INCHIAUX": "LXNHXLLTXMVWPM-UHFFFAOYSA-N", "SELFIES": "[C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][O]", "SPLASH": "splash10-0ue9-0900000000-9be48bc4f5e9e60ed91c"}, "peaks": [[134.060806, 987.0], [152.070908, 999.0], [170.081696, 288.0]], "ms2_explained_intensity": 0.8734}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103330 Quisqualic acid|Quisqualate|3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine|L-(+)-a-Amino-3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic Acid|(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "190.046000", "EXACTMASS": "189.038570", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221084", "EXTRACTSCAN": "6259", "SCANS": "6259", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(C(=O)O)N)N1C(=O)NC(=O)O1", "INCHI": "InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H", "FORMULA": "C5H7N3O5", "INCHIAUX": "ASNFTDCKZKHJSW-REOHCLBHSA-N", "SELFIES": "[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][Ring1][#Branch1]", "SPLASH": "splash10-0006-1900000000-2289510ac08a02fc9dda"}, "peaks": [[57.045799, 437.0], [133.017593, 362.0], [144.041199, 999.0], [149.043304, 403.0], [151.021194, 162.0], [190.046402, 814.0]], "ms2_explained_intensity": 0.4923}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103360 S-Adenosyl-L-homocysteine|AdoHcy|S-Adenosylhomocysteine|5'-Deoxy-S-adenosyl-L-homocysteine|S-(5'-Deoxyadenosine-5')-L-homocysteine|Formycinylhomocysteine|(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.129000", "EXACTMASS": "384.121589", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221087", "EXTRACTSCAN": "6260", "SCANS": "6260", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O", "INCHI": "InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2", "FORMULA": "C14H20N6O5S", "INCHIAUX": "ZJUKTBDSGOFHSH-WFMPWKQPSA-N", "SELFIES": "[C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][=C][N][Ring1][Branch2][C][C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Branch1][Ring2][O][Ring1][Branch1][C][S][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O]", "SPLASH": "splash10-000i-2901000000-a63247ef54fb1cb36335"}, "peaks": [[88.022598, 511.0], [134.028503, 661.0], [136.063095, 999.0], [250.076401, 123.0], [385.129395, 200.0]], "ms2_explained_intensity": 0.4499}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103380 S-Carboxymethyl-L-cysteine|PSCMC|L-Carbocisteine|L-Carboxymethylcysteine|Mucodyne|(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "180.033000", "EXACTMASS": "179.025229", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221089", "EXTRACTSCAN": "6261", "SCANS": "6261", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(C(=O)O)N)SCC(=O)O", "INCHI": "InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H", "FORMULA": "C5H9NO4S", "INCHIAUX": "GBFLZEXEOZUWRN-VKHMYHEASA-N", "SELFIES": "[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01p9-9800000000-5d7352985132e0f73734"}, "peaks": [[61.012699, 260.0], [74.008003, 205.0], [88.023804, 276.0], [89.006599, 999.0], [117.002296, 276.0], [134.029404, 316.0], [163.008499, 735.0], [180.033005, 294.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103470 Taurine|O-Due|2-Aminoethanesulfonic Acid|2-Sulfoethylamine|Tauphon|2-aminoethanesulfonic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "126.022000", "EXACTMASS": "125.014664", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221091", "EXTRACTSCAN": "6262", "SCANS": "6262", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CS(=O)(=O)O)N", "INCHI": "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H", "FORMULA": "C2H7NO3S", "INCHIAUX": "XOAAWQZATWQOTB-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N]", "SPLASH": "splash10-004i-0900000000-9791215aa5377e0470e8"}, "peaks": [[84.939598, 97.0], [108.012199, 411.0], [126.022499, 999.0]], "ms2_explained_intensity": 0.2727}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103490 Thiabendazole|LSP|Thiabendazol|2-(4-Thiazolyl)benzimidazole|Merfect|Decco|Bioguard|Bovizole|Cropasal|Lombristop|Omnizole|2-(1,3-thiazol-4-yl)-1H-benzimidazole", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "202.044000", "EXACTMASS": "201.036068", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221093", "EXTRACTSCAN": "6263", "SCANS": "6263", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3", "INCHI": "InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H", "FORMULA": "C10H7N3S", "INCHIAUX": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][S][C][=N][Ring1][Branch1]", "SPLASH": "splash10-0ufr-1890000000-e6f52d39321ba05820d7"}, "peaks": [[65.042702, 93.0], [92.054298, 122.0], [131.066193, 439.0], [175.038406, 666.0], [202.0439, 999.0], [202.401001, 134.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103500 Thiamine hydrochloride|THD|Vitamin B1|Thiamin|Aneurine hydrochloride|Betaxin|Bethiazine|Eskapen|Thiadoxine|Vinothiam|Vitaneuron|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "266.120000", "EXACTMASS": "265.111759", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221097", "EXTRACTSCAN": "6265", "SCANS": "6265", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO", "INCHI": "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2", "FORMULA": "C12H17N4OS+", "INCHIAUX": "JZRWCGZRTZMZEH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring1][Ring1][S][C][=N+1][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][O]", "SPLASH": "splash10-00di-1900000000-97c4b28a39128ebefbf9"}, "peaks": [[81.045403, 175.0], [122.071404, 999.0], [144.048904, 315.0], [265.112305, 57.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103510 Thiamine monophosphate chloride dihydrate|TMP|Thiamine-P|Vitamin B1 phosphate|Monophosphothiamine|Aneurine monophosphate chloride|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-i", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "345.079000", "EXACTMASS": "345.078089", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221098", "EXTRACTSCAN": "6266", "SCANS": "6266", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O", "INCHI": "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1", "FORMULA": "C12H18N4O4PS+", "INCHIAUX": "HZSAJDVWZRBGIF-UHFFFAOYSA-O", "SELFIES": "[C][C][=C][Branch2][Ring1][Ring1][S][C][=N+1][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]", "SPLASH": "splash10-00di-1901000000-c6283202b430cd290858"}, "peaks": [[81.045898, 156.0], [122.072098, 999.0], [126.0392, 206.0], [224.016907, 119.0], [345.078613, 151.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT103560 Thymidine-3',5'-cyclic monophosphate  sodium salt|cdTMP|3',5'-Cyclic deoxy-TMP|Deoxythymidine-3',5'-cyclic monophosphate|1-(3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-5-meth", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "305.054000", "EXACTMASS": "304.046037", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", 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{"metadata": {"COMPOUND_NAME": "ReSpect:PT104020 Kaempferol|Kaem|3,4',5,7-tetrahydroxyflavone|nimbecetin|pelargidenolon|rhamnolutein|Popuinetin|Kampherol|Kempferol|Populnetin|Robigenin|Swartziol|5,7,4'-Trihydroxyflavonol|Trifolitin|Rhamnolutin|Indig", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "287.056000", "EXACTMASS": "286.047738", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221146", "EXTRACTSCAN": "6290", "SCANS": "6290", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O", "INCHI": "InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H", "FORMULA": "C15H10O6", "INCHIAUX": "IYRMWMYZSQPJKC-UHFFFAOYSA-N", "SELFIES": 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Luteolin|Lutl|3',4',5,7-tetrahydroxyflavone|Digitoflavone|Flacitran|Luteolol|Weld Lake|Yama kariyasu|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-|Cyanidenon 1470|2-(3,4-dihydroxypheny", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "287.056000", "EXACTMASS": "286.047738", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221152", "EXTRACTSCAN": "6293", "SCANS": "6293", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O", "INCHI": "InChI=1/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H", "FORMULA": "C15H10O6", "INCHIAUX": "IQPNAANSBPBGFQ-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][O]", "SPLASH": "splash10-0f79-1920000000-a20aec4439394e89c9c0"}, "peaks": [[67.019302, 127.0], [68.997398, 131.0], [89.039398, 140.0], [117.034599, 172.0], [135.044907, 370.0], [137.024002, 129.0], [153.0186, 999.0], [161.024399, 153.0], [241.049301, 136.0], [287.055511, 469.0]], "ms2_explained_intensity": 0.7891}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104080 Pelargonin chloride|Pelargonidin 3,5-di-beta-D-glucoside|Monardin|3,5-Bis(glucosyloxy)-4',7-dihydroxyflavylium|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "595.166000", "EXACTMASS": "595.165747", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", 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"[C][=C][C][=Branch2][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]", "SPLASH": "splash10-00di-0090110000-ad0423e4732b950290c9"}, "peaks": [[271.061401, 999.0], [433.113708, 150.0], [595.166321, 194.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104090 Quercetin|Quer|3,3',4',5,7-pentahydroxyflavone|Flavin meletin|Kvercetin|Meletin|Quercetol|Quercetine|Quertine|Quercitin|Sophoretin|Xanthaurine|3',4',5,7-Tetrahydroxyflavan-3-ol|2-(3,4-Dihydroxyphenyl)", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "303.050000", "EXACTMASS": "302.042653", "CHARGE": "1", "MSLEVEL": "2", 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"ReSpect:PT104100 Rhamnetin|Ramn|3,3',4',5-tetrahydroxy-7-methoxyflavone|beta-Rhamnocitrin|7-Methoxyquercetin|7-methylquercetin|Quercetin 7-methyl ether|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-me", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "317.066000", "EXACTMASS": "316.058303", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221157", "EXTRACTSCAN": "6296", "SCANS": "6296", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O", "INCHI": "InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3", "FORMULA": "C16H12O7", "INCHIAUX": "JGUZGNYPMHHYRK-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][=Branch2][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]", "SPLASH": "splash10-014i-0369000000-7e8e233b04b5582de42d"}, "peaks": [[123.044098, 133.0], [137.023697, 105.0], [167.032593, 110.0], [179.032593, 62.0], [200.044693, 55.0], [207.029694, 85.0], [208.034607, 85.0], [209.030106, 153.0], [224.063797, 51.0], [225.062103, 69.0], [243.063507, 67.0], [274.046112, 103.0], [283.044891, 52.0], [302.038788, 64.0], [317.066101, 999.0]], "ms2_explained_intensity": 0.342}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104130 apigenin-7-O-glucoside|Apig-7-Glc|Apigetrin|Cossmetin|Cosmosiine|Cosmosioside|Apigenin 7-O-beta-D-glucopyranoside|7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone|7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", 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Quercitrin|Quer-3-Rha|Quercitrin|thujin|Quercetrin|Quercimelin|Quercitroside|quercetin-3-O-rhamnoside|Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)|3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside|2-(3", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.108000", "EXACTMASS": "448.100561", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221201", "EXTRACTSCAN": "6318", "SCANS": "6318", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O", "INCHI": "InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1", "FORMULA": "C21H20O11", "INCHIAUX": "OXGUCUVFOIWWQJ-HQBVPOQASA-N", 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7-glucoside|3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "417.119000", "EXACTMASS": "416.110732", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221203", "EXTRACTSCAN": "6319", "SCANS": "6319", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O", "INCHI": "InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1", "FORMULA": "C21H20O9", "INCHIAUX": "KYQZWONCHDNPDP-QNDFHXLGSA-N", "SELFIES": 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Capsaicin|8-methyl-N-vanillyl-6-nonenamide|8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane|(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "306.207000", "EXACTMASS": "305.199094", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221207", "EXTRACTSCAN": "6321", "SCANS": "6321", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC", "INCHI": "InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H", "FORMULA": "C18H27NO3", "INCHIAUX": "YKPUWZUDDOIDPM-SOFGYWHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][=C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]", "SPLASH": "splash10-000i-0900000000-2fa7596396cdb91f4fa9"}, "peaks": [[94.041397, 94.0], [122.036797, 133.0], [137.059906, 999.0], [170.156204, 20.0], [182.155106, 33.0], [306.206909, 51.0]], "ms2_explained_intensity": 0.9466}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104420 Dihydrocapsaicin|Dihydrocapsacine|8-Methyl-N-vanillylnonanamide|N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-nonanamide|N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "308.223000", "EXACTMASS": "307.214744", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221209", "EXTRACTSCAN": "6322", "SCANS": "6322", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC", "INCHI": "InChI=1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H", "FORMULA": "C18H29NO3", "INCHIAUX": "XJQPQKLURWNAAH-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]", "SPLASH": "splash10-000i-0900000000-6a37eac9a90be6d0e5ca"}, "peaks": [[94.041801, 96.0], [122.036499, 140.0], [137.059799, 999.0], [184.170197, 34.0], [308.222504, 27.0]], "ms2_explained_intensity": 0.9792}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104510 4-Coumaric acid|trans-4-hydroxycinnamic acid|(E)-3-(4-hydroxyphenyl)prop-2-enoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "165.055000", "EXACTMASS": "164.047344", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221211", "EXTRACTSCAN": "6323", "SCANS": "6323", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CC=C1C=CC(=O)O)O", "INCHI": "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H", "FORMULA": "C9H8O3", "INCHIAUX": "NGSWKAQJJWESNS-ZZXKWVIFSA-N", "SELFIES": "[C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-00kb-3900000000-83de6af3b522af4983df"}, "peaks": [[65.039597, 67.0], [77.039101, 21.0], [91.054398, 482.0], [119.049698, 512.0], [147.043793, 999.0], [165.055099, 40.0]], "ms2_explained_intensity": 0.9496}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "291.087000", "EXACTMASS": "290.079038", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221213", "EXTRACTSCAN": "6324", "SCANS": "6324", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O", "INCHI": "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1", "FORMULA": "C15H14O6", "INCHIAUX": "PFTAWBLQPZVEMU-DZGCQCFKSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]", "SPLASH": "splash10-0079-0900000000-6c387d53bcb9649e6a73"}, "peaks": [[123.044899, 737.0], [139.039795, 999.0], [147.045303, 211.0], [161.060593, 97.0], [165.055893, 146.0], [291.086792, 158.0]], "ms2_explained_intensity": 0.9327}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104560 (+)-Epicatechin|EpCt-pl|ent-Epicatechin|Epicatechol|(+)-3,3',4',5,7-Pentahydroxyflavan|(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "291.087000", "EXACTMASS": "290.079038", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", 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(-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "291.087000", "EXACTMASS": "290.079038", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221217", "EXTRACTSCAN": "6326", "SCANS": "6326", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O", "INCHI": "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1", "FORMULA": "C15H14O6", "INCHIAUX": "PFTAWBLQPZVEMU-UKRRQHHQSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]", "SPLASH": "splash10-0079-0900000000-34866fb90e79a42762bd"}, "peaks": [[123.044601, 727.0], [139.039703, 999.0], [147.045303, 225.0], [165.055496, 143.0], [291.086792, 141.0]], "ms2_explained_intensity": 0.9369}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104580 Procyanidin B2|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphen", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.150000", "EXACTMASS": "578.142426", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221218", "EXTRACTSCAN": "6327", "SCANS": "6327", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O", "INCHI": "InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1", "FORMULA": "C30H26O12", "INCHIAUX": "XFZJEEAOWLFHDH-NFJBMHMQSA-N", "SELFIES": "[C][C][Branch2][=Branch1][#C][C][Branch2][Branch1][=N][O][C][=C][Ring1][=Branch1][C][=Branch2][Branch1][Ring1][=C][C][=Branch2][Ring2][=N][=C][Ring1][=Branch1][C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]", "SPLASH": "splash10-004i-0900030000-b85d3002f62138731871"}, "peaks": [[127.039398, 999.0], [139.039001, 590.0], [579.150208, 642.0]], "ms2_explained_intensity": 0.7122}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104590 Procyanidin B1|(-)-Epicatechin-(4-beta-8)-(+)-catechin|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychro", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", 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"[C][C][Branch2][=Branch1][#C][C][Branch2][Branch1][=N][O][C][=C][Ring1][=Branch1][C][=Branch2][Branch1][Ring1][=C][C][=Branch2][Ring2][=N][=C][Ring1][=Branch1][C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]", "SPLASH": "splash10-004i-0910120000-1db9c2420c07984db012"}, "peaks": [[123.044601, 329.0], [127.0401, 999.0], [139.039902, 466.0], [163.040207, 425.0], [287.056488, 332.0], [409.092712, 316.0], [579.150208, 673.0]], "ms2_explained_intensity": 0.8099}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104600 Kaempferol-3-O-alpha-L-rhamnoside|Kaem-3-Rha|Afzelin|5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.113000", "EXACTMASS": "432.105647", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221222", "EXTRACTSCAN": "6329", "SCANS": "6329", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O", "INCHI": "InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1", "FORMULA": "C21H20O10", "INCHIAUX": "SOSLMHZOJATCCP-AEIZVZFYSA-N", "SELFIES": 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{"COMPOUND_NAME": "ReSpect:PT104620 Kaempferol-3,7-O-bis-alpha-L-rhamnoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.171000", "EXACTMASS": "578.163556", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221226", "EXTRACTSCAN": "6331", "SCANS": "6331", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O", "INCHI": "InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/m0/s1", "FORMULA": "C27H30O14", "INCHIAUX": "PUPKKEQDLNREIM-KPQJDSDZSA-N", "SELFIES": "[C][C][C][Branch2][=Branch1][N][C][Branch2][=Branch1][#Branch1][C][Branch2][=Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Branch1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]", "SPLASH": "splash10-000i-2090300000-bc7a3112a7e72995dee7"}, "peaks": [[71.051003, 118.0], [85.029297, 178.0], [129.054504, 69.0], [287.054504, 999.0], [433.111115, 394.0], [579.171387, 51.0]], "ms2_explained_intensity": 0.8082}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "465.103000", "EXACTMASS": "464.095476", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221232", "EXTRACTSCAN": "6334", "SCANS": "6334", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O", "INCHI": "InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1", 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"ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "177.139000", "EXACTMASS": "176.131349", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221237", "EXTRACTSCAN": "6336", "SCANS": "6336", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1CC(NC1)CNC2=CC=CC=C2", "INCHI": "InChI=1/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1", "FORMULA": "C11H16N2", "INCHIAUX": "MCHWKJRTMPIHRA-NSHDSACASA-N", "SELFIES": "[C][C][C][Branch1][Branch1][N][C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-001i-9000000000-49ab0284d127f8b956aa"}, "peaks": [[56.050499, 103.0], [67.054497, 54.0], [77.039597, 85.0], [84.0811, 999.0], [117.057198, 53.0]], "ms2_explained_intensity": 0.8547}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104730 urocanic acid|Urocanate|Urocaninic acid|4-Imidazoleacrylic acid|3-(4-Imidazolyl)acrylic acid|3-Imidazol-4-ylacrylic acid|3-(1H-Imidazol-4-yl)-2-propenoic acid|(E)-3-(3H-imidazol-4-yl)prop-2-enoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "139.051000", "EXACTMASS": "138.042927", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221243", "EXTRACTSCAN": "6339", "SCANS": "6339", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=C(NC=N1)C=CC(=O)O", "INCHI": "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H", "FORMULA": "C6H6N2O2", "INCHIAUX": "LOIYMIARKYCTBW-OWOJBTEDSA-N", "SELFIES": "[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00du-5900000000-438d88f343a0de7a8c7e"}, "peaks": [[66.035698, 110.0], [93.046303, 691.0], [95.062302, 256.0], [121.041, 999.0], [139.050705, 874.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104770 O-acetyl-L-serine hydrochloride|Ser(Ac)|3-acetyloxy-2-aminopropanoic acid|(2S)-3-acetyloxy-2-aminopropanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "148.061000", "EXACTMASS": "147.053158", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221245", "EXTRACTSCAN": "6340", "SCANS": "6340", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=O)OCC(C(=O)O)N", "INCHI": "InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H", "FORMULA": "C5H9NO4", "INCHIAUX": "VZXPDPZARILFQX-BYPYZUCNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-052r-9700000000-fa4487ea40fa2aa17fd0"}, "peaks": [[60.0452, 269.0], [70.029701, 65.0], [88.039299, 999.0], [102.055702, 67.0], [106.049896, 791.0], [130.050003, 105.0], [131.034607, 50.0], [148.061005, 139.0]], "ms2_explained_intensity": 0.8097}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104800 2'-deoxyguanosine 5'-monophosphate sodium salt hydrate|dGMP|Deoxy-GMP|5'-Deoxyguanylic acid|vernine|[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "348.071000", "EXACTMASS": "347.063084", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221247", "EXTRACTSCAN": "6341", "SCANS": "6341", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O", "INCHI": "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19H,11H2", "FORMULA": "C10H14N5O7P", "INCHIAUX": "LTFMZDNNPPEQNG-KVQBGUIXSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][=Branch1][O][C][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]", "SPLASH": "splash10-0udi-0900000000-56bfde033a500158dc2b"}, "peaks": [[81.034203, 118.0], [110.036102, 62.0], [135.031906, 209.0], [152.058395, 999.0], [348.072693, 16.0]], "ms2_explained_intensity": 0.9886}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104910 Pyridoxal-5'-phosphate hydrate|PLP|Pyridoxal-5P|Codecarboxylase|Pyridoxal 5-phosphate|3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde|Pyromijin|Hairoxal|Pidopidon|(4-formyl-5-hydr", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "248.032000", "EXACTMASS": "247.024574", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221249", "EXTRACTSCAN": "6342", "SCANS": "6342", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O", "INCHI": "InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H", "FORMULA": "C8H10NO6P", "INCHIAUX": "NGVDGCNFYWLIFO-UHFFFAOYSA-N", "SELFIES": "[C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]", "SPLASH": "splash10-0udi-3920000000-4d0a4dd7c3871428b28f"}, "peaks": [[67.054901, 147.0], [94.065697, 315.0], [122.060204, 282.0], [150.055603, 999.0], [248.032394, 367.0]], "ms2_explained_intensity": 0.7564}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104920 Pyridoxal hydrochrolide|PL|PL-HCl|Vitamin B6|Pyridoxaldehyde|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde|Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde|3-hydroxy-5-(hydroxymethyl", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "168.066000", "EXACTMASS": "167.058243", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221251", "EXTRACTSCAN": "6343", "SCANS": "6343", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=NC=C(C(=C1O)C=O)CO", "INCHI": "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3", "FORMULA": "C8H9NO3", "INCHIAUX": "RADKZDMFGJYCBB-UHFFFAOYSA-N", "SELFIES": "[C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=O][C][O]", "SPLASH": "splash10-0udi-2900000000-590e0b76637436326e1d"}, "peaks": [[67.054604, 73.0], [94.065201, 225.0], [106.065498, 66.0], [122.060898, 136.0], [150.054306, 999.0], [168.065994, 66.0]], "ms2_explained_intensity": 0.9578}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT104990 N-acetyl putrescine hydrochloride|Acetylputrescine|N-(4-aminobutyl)acetamide|N-(4-aminobutyl)acetamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "131.118000", "EXACTMASS": "130.110613", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221253", "EXTRACTSCAN": "6344", "SCANS": "6344", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=O)NCCCCN", "INCHI": "InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H", "FORMULA": "C6H14N2O", "INCHIAUX": "KLZGKIDSEJWEDW-UHFFFAOYSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N]", "SPLASH": "splash10-03k9-4900000000-ab74f1ae674a8f9d89cf"}, "peaks": [[72.081596, 658.0], [114.091499, 999.0], [131.118393, 314.0]], "ms2_explained_intensity": 0.5068}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT105020 L-saccharopine|epsilon-N-(L-glutar-2-yl)-L-lysine|N6-(L-1,3-dicarboxylpropyl)-L-lysine|(2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "277.140000", "EXACTMASS": "276.132136", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221255", "EXTRACTSCAN": "6345", "SCANS": "6345", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N", "INCHI": "InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/f/h14,16,18H", "FORMULA": "C11H20N2O6", "INCHIAUX": "ZDGJAHTZVHVLOT-YUMQZZPRSA-N", "SELFIES": "[C][Branch2][Ring1][Ring1][C][C][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-001i-9240000000-29867ca575f887543b40"}, "peaks": [[67.055099, 23.0], [84.045403, 27.0], [84.0811, 999.0], [130.0867, 271.0], [195.114304, 37.0], [213.124298, 224.0], [231.134598, 23.0], [259.129089, 141.0], [277.139893, 182.0]], "ms2_explained_intensity": 0.8796}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT105370 D-(+)-Fucose|Fuc|D-Fucopyranose|6-Deoxygalactose|Rhodeose|D-Galactomethylose|6-Deoxy-D-galactopyranose|(3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "165.076000", "EXACTMASS": "164.068473", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221257", "EXTRACTSCAN": "6346", "SCANS": "6346", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)O)O)O)O", "INCHI": "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1", "FORMULA": "C6H12O5", "INCHIAUX": "SHZGCJCMOBCMKK-SVZMEOIVSA-N", "SELFIES": "[C][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O]", "SPLASH": "splash10-01si-2900000000-7221ff2232387e0137e4"}, "peaks": [[75.048302, 778.0], [133.054901, 519.0], [134.058395, 999.0], [164.068497, 880.0]], "ms2_explained_intensity": 0.5916}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "183.087000", "EXACTMASS": "182.079038", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221259", "EXTRACTSCAN": "6347", "SCANS": "6347", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(C(C(C(CO)O)O)O)O)O", "INCHI": "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1", "FORMULA": "C6H14O6", "INCHIAUX": "FBPFZTCFMRRESA-JGWLITMVSA-N", "SELFIES": "[C][Branch2][Ring1][Ring1][C][Branch1][#C][C][Branch1][O][C][Branch1][#Branch1][C][Branch1][Ring1][C][O][O][O][O][O][O]", "SPLASH": "splash10-014j-9400000000-dbdc25da6fe078b90a8d"}, "peaks": [[69.034798, 999.0], [83.051498, 494.0], [85.029297, 300.0], [87.0457, 181.0], [97.9702, 164.0], [99.044098, 265.0], [99.511902, 288.0], [111.045601, 322.0], [129.057098, 483.0], [147.067001, 266.0], [183.086807, 163.0]], "ms2_explained_intensity": 0.0675}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT106070 L-beta-homoleucine-HCl|(S)-3-Amino-5-methylhexanoic acid hydrochloride|(3S)-3-amino-5-methylhexanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "146.118000", "EXACTMASS": "145.110279", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221261", "EXTRACTSCAN": "6348", "SCANS": "6348", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)CC(CC(=O)O)N", "INCHI": "InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H", "FORMULA": "C7H15NO2", "INCHIAUX": "MLYMSIKVLAPCAK-LURJTMIESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-000i-9100000000-7d912cb982142c5835c6"}, "peaks": [[55.055901, 22.0], [69.071098, 103.0], [83.086899, 112.0], [86.0961, 999.0], [146.118103, 242.0]], "ms2_explained_intensity": 0.6759}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT106080 L-beta-homolysine-2HCl|(3S)-3,7-diaminoheptanoic acid|(3S)-3,7-diaminoheptanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "161.129000", "EXACTMASS": "160.121178", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221263", "EXTRACTSCAN": "6349", "SCANS": "6349", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CCN)CC(CC(=O)O)N", "INCHI": "InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1/f/h10H", "FORMULA": "C7H16N2O2", "INCHIAUX": "PJDINCOFOROBQW-LURJTMIESA-N", "SELFIES": "[C][Branch1][Ring2][C][C][N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-001i-9400000000-51110dcfd61d9e82eee1"}, "peaks": [[84.081398, 999.0], [144.103195, 377.0], [161.128998, 104.0]], "ms2_explained_intensity": 0.9297}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT106090 L-beta-homomethionine-HCl|R-3-Amino-5-(methylthio)pentanoic acid hydrochloride|(3R)-3-amino-5-methylsulfanylpentanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "164.074000", "EXACTMASS": "163.066700", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", 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"EXACTMASS": "179.094629", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "PUBMED": "5706674", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221267", "EXTRACTSCAN": "6351", "SCANS": "6351", "SOURCE_INSTRUMENT": "ESI-qTof", "SMILES": "C1=CC=C(C=C1)C[C@H](CC(=O)O)N", "INCHI": "InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1", "FORMULA": "C10H13NO2", "INCHIAUX": "OFVBLKINTLPEGH-SECBINFHSA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-00xr-0900000000-e2080f4852a06c7d46a5"}, "peaks": [[91.055901, 133.0], [103.056099, 221.0], [115.056503, 172.0], [117.071098, 576.0], [120.080498, 999.0], [145.067596, 122.0], [163.078293, 93.0], [180.102402, 165.0]], "ms2_explained_intensity": 0.4027}, {"metadata": {"COMPOUND_NAME": 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"PEPMASS": "251.070000", "EXACTMASS": "250.062343", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221349", "EXTRACTSCAN": "6392", "SCANS": "6392", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N", "INCHI": "InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H", "FORMULA": "C8H14N2O5S", "INCHIAUX": "RITKHVBHSGLULN-WHFBIAKZSA-N", "SELFIES": "[C][Branch1][P][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-001i-9510000000-1250a953845eee1a2206"}, "peaks": [[74.022903, 90.0], [84.045502, 999.0], [85.044899, 83.0], [120.013496, 81.0], [122.028999, 111.0], [130.050705, 236.0], [151.985992, 112.0], [186.024506, 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"INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "96.044900", "EXACTMASS": "95.037114", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221362", "EXTRACTSCAN": "6398", "SCANS": "6398", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CN=C1)O", "INCHI": "InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H", "FORMULA": "C5H5NO", "INCHIAUX": "GRFNBEZIAWKNCO-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][O]", "SPLASH": "splash10-0002-9000000000-fb0f1ea49c6ee60468c9"}, "peaks": [[68.051201, 54.0], [78.035698, 32.0], [96.010399, 8.0], [96.044899, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT107643 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol|pyridin-3-ol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "96.044900", "EXACTMASS": "95.037114", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221364", "EXTRACTSCAN": "6399", "SCANS": "6399", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CN=C1)O", "INCHI": "InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H", "FORMULA": "C5H5NO", "INCHIAUX": "GRFNBEZIAWKNCO-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][O]", "SPLASH": "splash10-0002-9000000000-26a3ee2d68b597b91460"}, "peaks": [[68.050301, 113.0], [78.034698, 98.0], [79.041199, 21.0], [96.044899, 999.0]], "ms2_explained_intensity": 0.0171}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT107770 D-(-)-Erythrose|(2R,3R)-(-)-Erythrose|2,3,4-Trihydroxybutanal|(3R,4R)-oxolane-2,3,4-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "121.050000", "EXACTMASS": "120.042259", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221366", "EXTRACTSCAN": "6400", "SCANS": "6400", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(C(O1)O)O)O", "INCHI": "InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1", "FORMULA": "C4H8O4", "INCHIAUX": "FMAORJIQYMIRHF-HERZVMAMSA-N", "SELFIES": "[C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][O][O][O]", "SPLASH": "splash10-0006-9100000000-2e695342cb45a7da8dcd"}, "peaks": [[77.029099, 545.0], [91.042503, 494.0], [93.0578, 999.0], [121.050102, 314.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT107850 D-Mannose-6-phosphate mono sodium salt|Man-6P|6-phosphono-D-mannopyranose|[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "261.038000", "EXACTMASS": "260.029719", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221367", "EXTRACTSCAN": "6401", "SCANS": "6401", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O", "INCHI": "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H", "FORMULA": "C6H13O9P", "INCHIAUX": "NBSCHQHZLSJFNQ-RWOPYEJCSA-N", "SELFIES": 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"Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221369", "EXTRACTSCAN": "6402", "SCANS": "6402", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O", "INCHI": "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H", "FORMULA": "C6H15O9P", "INCHIAUX": "GACTWZZMVMUKNG-SLPGGIOYSA-N", "SELFIES": "[C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][C][Branch1][#C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][O]", "SPLASH": "splash10-03dj-2960000000-d73ea82fc6414d793fd5"}, "peaks": [[69.0327, 333.0], [93.068604, 174.0], [105.069099, 157.0], [121.063797, 313.0], [147.063202, 189.0], [154.907196, 424.0], [166.906906, 153.0], [182.902405, 131.0], [196.917404, 324.0], [208.914795, 169.0], [238.926804, 126.0], [263.053192, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "150.113000", "EXACTMASS": "149.105193", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221371", "EXTRACTSCAN": "6403", "SCANS": "6403", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CO)N(CCO)CCO", "INCHI": "InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", "FORMULA": "C6H15NO3", "INCHIAUX": "GSEJCLTVZPLZKY-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][Ring1][C][O][N][Branch1][Ring2][C][C][O][C][C][O]", "SPLASH": "splash10-0ue9-4900000000-09155959ea9cb5310b9e"}, "peaks": [[70.0672, 450.0], [88.077797, 413.0], [114.094398, 159.0], [132.104599, 607.0], [150.113007, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108000 L-beta-Homoisoleucine hydrochloride|(3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "146.118000", "EXACTMASS": "145.110279", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221373", "EXTRACTSCAN": "6404", "SCANS": "6404", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CCC(C)C(CC(=O)O)N", "INCHI": "InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1", "FORMULA": "C7H15NO2", "INCHIAUX": "JHEDYGILOIBOTL-NTSWFWBYSA-N", "SELFIES": "[C][C][C][Branch1][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-000i-9100000000-a953daee2081dea6d1a2"}, "peaks": [[69.071503, 297.0], [83.0867, 355.0], [86.096901, 999.0], [146.118103, 297.0]], "ms2_explained_intensity": 0.5128}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108010 L-beta-Homophenylalanine hydrochloride|(S)-3-Amino-4-phenylbutyric acid hydrochloride|(3S)-3-amino-4-phenylbutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "180.102000", "EXACTMASS": "179.094629", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221375", "EXTRACTSCAN": "6405", "SCANS": "6405", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C(C=C1)CC(CC(=O)O)N", "INCHI": "InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1/f/h12H", "FORMULA": "C10H13NO2", "INCHIAUX": "OFVBLKINTLPEGH-VIFPVBQESA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-00xr-0900000000-419115f3e87e49c84a5e"}, "peaks": [[77.039803, 57.0], [91.055702, 125.0], [103.055801, 209.0], [115.056, 162.0], [117.070801, 557.0], [120.080704, 999.0], [145.067307, 112.0], [163.077499, 90.0], [180.102402, 160.0]], "ms2_explained_intensity": 0.6297}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108130 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine|12:0 LysoPC|1-Dodecanoyllysolecithin|Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3-|[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 2-trimethylazaniumylethyl p", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.278000", "EXACTMASS": "439.269889", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221377", "EXTRACTSCAN": "6406", "SCANS": "6406", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O", "INCHI": "InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1", "FORMULA": "C20H42NO7P", "INCHIAUX": "BWKILASWCLJPBO-LJQANCHMSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O]", "SPLASH": "splash10-0f8i-2900200000-5dc4acf203a66b5bd24a"}, "peaks": [[86.0998, 518.0], [104.110901, 772.0], [125.005096, 362.0], [184.078003, 999.0], [422.280701, 129.0], [440.27771, 452.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108140 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine|10:0 LysoPC|1-decanoyl-sn-glycero-3-phosphocholine|1-Capryl-2-lysophosphatidylcholine|1-Decanoyllysolecithin|Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Gly", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.246000", "EXACTMASS": "411.238589", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221379", "EXTRACTSCAN": "6407", "SCANS": "6407", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O", "INCHI": "InChI=1/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1", "FORMULA": "C18H38NO7P", "INCHIAUX": "SECPDKKEUKDCPG-QGZVFWFLSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O]", "SPLASH": "splash10-0f8i-2900100000-7a8fbf0024e564ece661"}, "peaks": [[60.084099, 51.0], [86.0998, 520.0], [98.988701, 72.0], [104.110703, 787.0], [125.004898, 373.0], [166.069305, 62.0], [184.077805, 999.0], [229.188202, 77.0], [394.246887, 125.0], [412.246399, 440.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108340 cyanidin-3,5-di-O-glucoside chloride|Cynd-3-Glc-5-Glc|Cyanin|2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium|(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "611.161000", "EXACTMASS": "611.160661", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221381", "EXTRACTSCAN": "6408", "SCANS": "6408", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O", "INCHI": "InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1", "FORMULA": "C27H31O16+", "INCHIAUX": "RDFLLVCQYHQOBU-ZOTFFYTFSA-O", "SELFIES": "[C][=C][C][=Branch2][=Branch1][N][=C][Branch2][=Branch1][#Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0090101000-ce981f585220db8411ff"}, "peaks": [[287.055786, 999.0], [449.10791, 146.0], [611.161194, 206.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108350 Ideain chloride|Cynd-3-Gal|cyanidin-3-O-galactoside|3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium|(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)ox", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "449.108000", "EXACTMASS": "449.107838", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221383", "EXTRACTSCAN": "6409", "SCANS": "6409", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O", "INCHI": "InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1", "FORMULA": "C21H21O11+", "INCHIAUX": "RKWHWFONKJEUEF-WVXKDWSHSA-O", "SELFIES": "[C][=C][C][=Branch2][Branch1][#Branch1][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0090100000-49fcbea5d5e41605120c"}, "peaks": [[109.030296, 11.0], [137.025497, 45.0], [157.067398, 13.0], [185.063095, 16.0], [213.057297, 42.0], [231.067703, 11.0], [241.052902, 19.0], [287.056793, 999.0], [288.062988, 17.0], [449.108398, 141.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108370 malvidin-3-galactoside chloride|Malv-3-Gal|Primulin|malvidin-3-o-beta-d-galactopyranoside|(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxan", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "493.135000", "EXACTMASS": "493.134053", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221386", "EXTRACTSCAN": "6411", "SCANS": "6411", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1", "FORMULA": "C23H25O12+", "INCHIAUX": "PXUQTDZNOHRWLI-XSEKTIEYSA-O", "SELFIES": "[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-001i-0009100000-f7f7416d24c7ff421093"}, "peaks": [[287.058014, 119.0], [315.052704, 206.0], [331.082489, 999.0], [493.134613, 205.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108380 Malvin chloride|Malv-3-Glc-5-Glc|malvidin-3,5-di-O-glucoside|Malvoside|3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "655.187000", "EXACTMASS": "655.186876", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", 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"ReSpect:PT108520 Linarin|Acac-7-Glc-6pp-Rha|acacetin-7-O-rutinoside|Acaciin|Buddieoflavonoloside|5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.187000", "EXACTMASS": "592.179206", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221408", "EXTRACTSCAN": "6422", "SCANS": "6422", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O", "INCHI": 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{"metadata": {"COMPOUND_NAME": "ReSpect:PT108530 luteolin-3',7-di-O-glucoside|Lutl-3p-Glc-7-Glc|5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)o", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.161000", "EXACTMASS": "610.153385", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221410", "EXTRACTSCAN": "6423", "SCANS": "6423", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O", "INCHI": 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luteolin-4'-O-glucoside|Lutl-4p-Glc|3',4',5,7-Tetrahydroxyflavone-4'-glucoside|5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.108000", "EXACTMASS": "448.100561", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221411", "EXTRACTSCAN": "6424", "SCANS": "6424", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1", "FORMULA": "C21H20O11", "INCHIAUX": "UHNXUSWGOJMEFO-QNDFHXLGSA-N", "SELFIES": "[C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-000i-0190100000-d368d22869f31dd761c7"}, "peaks": [[135.046005, 31.0], [153.020294, 100.0], [287.056305, 999.0], [449.108398, 143.0]], "ms2_explained_intensity": 0.7848}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108550 Marein|Okan-4p-Glc|okanin-4'-O-glucoside|2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone|(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyp", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "451.124000", "EXACTMASS": "450.116212", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221413", "EXTRACTSCAN": "6425", "SCANS": "6425", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O", "INCHI": "InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1", "FORMULA": "C21H22O11", "INCHIAUX": "XGEYXJDOVMEJNG-HTFDPZBKSA-N", "SELFIES": "[C][=C][C][=Branch2][Branch1][Branch2][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring1][C][=Branch2][Ring1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0980000000-e900e67f9a17c857eb4f"}, "peaks": [[85.0298, 36.0], [89.039902, 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0.9155}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108620 Ononin|Fmnn-7-Glc|formononetin-7-O-glucoside|Formononetin-7-O-beta-D-glucopyranoside|4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside|Glucosyl-7-O-formononetin|calycosin-7-O-beta-D-glucoside|3-(4-metho", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.134000", "EXACTMASS": "430.126382", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221419", "EXTRACTSCAN": "6428", "SCANS": "6428", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1", "FORMULA": "C22H22O9", "INCHIAUX": "MGJLSBDCWOSMHL-MIUGBVLSSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-014i-0090000000-dfdda0ac41701a273968"}, "peaks": [[197.061996, 53.0], [213.093201, 64.0], [226.064606, 55.0], [237.056396, 72.0], [253.051895, 74.0], [254.059906, 72.0], [269.081299, 999.0], [431.134186, 64.0]], "ms2_explained_intensity": 0.8259}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108650 Poncirin|Issk-7-Glc-2pp-Man|isosakuranetin-7-O-neohesperidoside|(S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))|(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.203000", "EXACTMASS": "594.194856", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221421", "EXTRACTSCAN": "6429", "SCANS": "6429", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O", "INCHI": "InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1", "FORMULA": "C28H34O14", "INCHIAUX": "NLAWPKPYBMEWIR-SKYQDXIQSA-N", "SELFIES": "[C][C][C][Branch2][=Branch1][O][C][Branch2][=Branch1][=Branch1][C][Branch2][Branch1][P][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][Branch1][Ring2][C][Branch2][Ring2][#C][C][Branch2][Ring2][=Branch2][O][C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][=N][=C][C][=Branch1][C][=O][C][C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][O][O][O][O][O]", "SPLASH": "splash10-0f79-1890100000-af912ce1e91d4fc8438c"}, "peaks": [[71.051003, 80.0], [85.029198, 157.0], [129.056503, 78.0], [135.082306, 35.0], [153.019699, 607.0], [161.061996, 157.0], [195.029999, 81.0], [219.030502, 35.0], [263.055511, 33.0], [287.092285, 999.0], [329.102509, 49.0], [397.126801, 35.0], [415.138092, 33.0], [431.136108, 31.0], [433.149902, 72.0], [449.144196, 78.0], [595.202576, 33.0]], "ms2_explained_intensity": 0.8523}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108680 Sissotrin|Sissostrin|Biochanin-alpha-7-Glucoside|astroside|5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.129000", "EXACTMASS": "446.121297", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221423", "EXTRACTSCAN": "6430", "SCANS": "6430", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1", "FORMULA": "C22H22O10", "INCHIAUX": "LFEUICHQZGNOHD-RECXWPGBSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-0f7a-6940000000-93f4345008e52669279f"}, "peaks": [[79.028198, 148.0], [90.517799, 234.0], [90.536201, 136.0], [98.5224, 165.0], [99.524597, 701.0], [100.519096, 504.0], [105.084801, 307.0], [111.033501, 327.0], [112.0327, 133.0], [167.094101, 365.0], [193.112503, 164.0], [235.125595, 999.0], [447.129089, 141.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108690 Spiraeoside|Quer-4p-Glc|quercetin-4'-glucoside|Spiraein|3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "465.103000", 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syringetin-3-O-glucoside|Syrg-3-Glc|5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.129000", "EXACTMASS": "508.121691", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221429", "EXTRACTSCAN": "6433", "SCANS": "6433", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1", "FORMULA": "C23H24O13", "INCHIAUX": "JMFWYRWPJVEZPV-AVGVHVDKSA-N", "SELFIES": 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{"metadata": {"COMPOUND_NAME": "ReSpect:PT108800 Hinokitiol|beta-Thujaplicin|beta.-Thujaplicine|2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one|4-Isopropyltropolon|2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "165.092000", "EXACTMASS": "164.083730", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221440", "EXTRACTSCAN": "6439", "SCANS": "6439", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)C1=CC(=O)C(=CC=C1)O", "INCHI": "InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H", "FORMULA": "C10H12O2", "INCHIAUX": "FUWUEFKEXZQKKA-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O]", "SPLASH": "splash10-0002-9600000000-8d5e718b87ef6b4fc854"}, "peaks": [[69.0541, 183.0], [79.039001, 191.0], [90.527496, 238.0], [91.078598, 443.0], [98.9888, 147.0], [99.536903, 999.0], [100.5336, 450.0], [111.0494, 231.0], [119.081497, 204.0], [147.0849, 487.0], [165.091507, 123.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108810 Farnesol (mixture of isomers)|Farnesyl alcohol|3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol|3,7,11-Trimethyldodeca-2,6,10-trien-1-ol|Dihydrofarnesol|Stirrup|Polyprenol|(2E,6E)-3,7,11-trimethyldodeca-2,6,1", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "223.206000", "EXACTMASS": "222.198365", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221442", "EXTRACTSCAN": "6440", "SCANS": "6440", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=CCCC(=CCCC(=CCO)C)C)C", "INCHI": "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+", "FORMULA": "C15H26O", "INCHIAUX": "CRDAMVZIKSXKFV-YFVJMOTDSA-N", "SELFIES": "[C][C][=Branch2][Ring1][C][=C][C][C][C][=Branch1][O][=C][C][C][C][=Branch1][Ring2][=C][C][O][C][C][C]", "SPLASH": "splash10-0a4i-0390000000-d08685578bef89cd5682"}, "peaks": [[73.069702, 104.0], [191.058502, 519.0], [207.093307, 999.0], [209.074799, 110.0], [223.130005, 186.0], [225.110306, 124.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108850 Sabinene|Sabinen|Thuj-4(10)-ene|1-Isopropyl-4-methylenebicyclo(3.1.0)hexane|4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "137.133000", "EXACTMASS": "136.125201", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221444", "EXTRACTSCAN": "6441", "SCANS": "6441", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)C12CCC(=C)C1C2", "INCHI": "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3", "FORMULA": "C10H16", "INCHIAUX": "NDVASEGYNIMXJL-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C][Ring1][=Branch1][C][Ring1][#Branch1]", "SPLASH": "splash10-0079-3900000000-795c40e15b54ccdbc492"}, "peaks": [[66.083603, 98.0], [94.093399, 467.0], [122.103401, 515.0], [137.132996, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT108853 Sabinene|Sabinen|Thuj-4(10)-ene|1-Isopropyl-4-methylenebicyclo(3.1.0)hexane|4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "137.133000", "EXACTMASS": "136.125201", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221446", "EXTRACTSCAN": "6442", "SCANS": "6442", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)C12CCC(=C)C1C2", "INCHI": "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3", "FORMULA": "C10H16", "INCHIAUX": "NDVASEGYNIMXJL-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C][Ring1][=Branch1][C][Ring1][#Branch1]", "SPLASH": "splash10-00kf-9100000000-b20e8ab4bf18a3d9d711"}, "peaks": [[65.073898, 153.0], [66.082199, 470.0], [77.0802, 101.0], [94.091797, 999.0], [122.101898, 243.0], [137.132996, 59.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT109060 cysteinylglycine|Cys-Gly|L-Cysteinylglycine|(R)-2-Amino-3-(aminoacetyl)thiopropanoic Acid|S-Glycyl-L-cysteine|Glycine Cysteine Thioester|S-(2-Amino-1-oxoethyl)cysteine|2-[[(2R)-2-amino-3-sulfanylpropa", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "179.049000", "EXACTMASS": "178.041213", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221448", "EXTRACTSCAN": "6443", "SCANS": "6443", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(C(=O)NCC(=O)O)N)S", "INCHI": "InChI=1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1/f/h7-8H", "FORMULA": "C5H10N2O3S", "INCHIAUX": "ZUKPVRWZDMRIEO-VKHMYHEASA-N", "SELFIES": "[C][Branch1][S][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][S]", "SPLASH": "splash10-004i-9600000000-9740b02890fde575474f"}, "peaks": [[58.994701, 94.0], [76.021698, 999.0], [96.896698, 163.0], [116.015503, 211.0], [137.922607, 289.0], [144.010605, 124.0], [162.019806, 276.0], [179.048996, 76.0]], "ms2_explained_intensity": 0.6398}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT109090 S-(5???-Adenosyl)-L-methionine chloride|S-Adenosylmethionine|Active methionine|AdoMet|SAM chloride|(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]b", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "399.145000", "EXACTMASS": "398.137239", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221450", "EXTRACTSCAN": "6444", "SCANS": "6444", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O", "INCHI": "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2", "FORMULA": "C15H22N6O5S", "INCHIAUX": "MEFKEPWMEQBLKI-AIRLBKTGSA-N", "SELFIES": "[C][S+1][Branch1][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][N][O][O]", "SPLASH": "splash10-0uds-4891000000-b77e19bac108363c42f9"}, "peaks": [[97.028603, 660.0], [102.055, 300.0], [136.063004, 874.0], [250.094498, 999.0], [298.097198, 237.0], [399.144989, 241.0]], "ms2_explained_intensity": 0.9272}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT109120 isorhamnetin-3-rutinoside|Isor-3-Glc-6''-Rha|Isorhamnetin-3-Glucoside-6''-Rhamnoside|Narcissin|Narcissoside|Isorhamnetin-3-rhamnoglucoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "625.177000", "EXACTMASS": "624.169035", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221454", "EXTRACTSCAN": "6446", "SCANS": "6446", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O", "INCHI": "InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1", "FORMULA": "C28H32O16", "INCHIAUX": "UIDGLYUNOUKLBM-GEBJFKNCSA-N", "SELFIES": "[C][C][C][Branch2][=Branch1][P][C][Branch2][=Branch1][N][C][Branch2][=Branch1][#Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Branch1][=Branch2][C][Branch2][Branch1][Ring2][C][Branch2][Ring2][#C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][O][O][O][O][O]", "SPLASH": "splash10-014i-0009000000-048a421b671d74f9e3e2"}, "peaks": [[71.050903, 41.0], [85.029099, 80.0], [129.054901, 30.0], [285.038696, 20.0], [302.042603, 59.0], [317.065186, 999.0], [318.069305, 36.0], [479.119995, 99.0], [625.17688, 56.0]], "ms2_explained_intensity": 0.9317}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT109150 Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Kaem-3-Gal-6''-Rha-3''-Rha", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "741.224000", "EXACTMASS": "740.216379", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221458", "EXTRACTSCAN": "6448", "SCANS": "6448", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SMILES": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)Oc4c(=O)c5c(cc(cc5oc4c6ccc(cc6)O)O)O)O)O)O)C)O)O)O)O", "FORMULA": "C33H40O19", "INCHI": "InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1", "INCHIAUX": "UYVBMGULWGRDQT-KABOUGNXSA-N", "SELFIES": "[C][C@H1][C@@H1][Branch2][Branch2][C][C@H1][Branch2][#Branch1][=N][C@H1][Branch2][#Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][O][C@@H1][Branch2][=Branch1][=Branch1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][C@@H1][C@@H1][Branch2][Branch1][=Branch1][C@@H1][Branch2][Ring2][P][C@H1][Branch2][Ring2][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O][C][O][O][O][O]", 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3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)|5,7-dihydroxy-2-(4-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.108000", "EXACTMASS": "448.100561", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221475", "EXTRACTSCAN": "6457", "SCANS": "6457", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O", "INCHI": "InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1", "FORMULA": "C21H20O11", "INCHIAUX": "JPUKWEQWGBDDQB-QSOFNFLRSA-N", "SELFIES": 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0.5754}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110060 D-Pantothenic acid hemicalcium salt|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "220.118000", "EXACTMASS": "219.110673", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221537", "EXTRACTSCAN": "6488", "SCANS": "6488", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(C)(CO)C(C(=O)NCCC(=O)O)O", "INCHI": "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H", "FORMULA": "C9H17NO5", "INCHIAUX": "GHOKWGTUZJEAQD-ZETCQYMHSA-N", "SELFIES": "[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-006x-9450000000-54862f46a9ab03baf5bb"}, "peaks": [[67.055298, 100.0], [70.030098, 140.0], [85.065903, 132.0], [90.055603, 999.0], [95.049896, 107.0], [98.025101, 254.0], [116.036102, 151.0], [124.077103, 255.0], [142.087799, 111.0], [184.098999, 277.0], [202.109299, 384.0], [220.1185, 633.0]], "ms2_explained_intensity": 0.4205}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110090 Niacinamide|NAM|Vitamin B3|Vitamin PP|Nicotinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide|", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "123.056000", "EXACTMASS": "122.048013", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221539", "EXTRACTSCAN": "6489", "SCANS": "6489", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CN=C1)C(=O)N", "INCHI": "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2", "FORMULA": "C6H6N2O", "INCHIAUX": "DFPAKSUCGFBDDF-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]", "SPLASH": "splash10-00di-4900000000-b1a9a805f891d88deb03"}, "peaks": [[78.035599, 83.0], [80.0513, 371.0], [96.046799, 54.0], [123.055801, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110093 Niacinamide|NAM|Vitamin B3|Vitamin PP|Nicotinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide|", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "123.056000", "EXACTMASS": "122.048013", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221541", "EXTRACTSCAN": "6490", "SCANS": "6490", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=CN=C1)C(=O)N", "INCHI": "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2", "FORMULA": "C6H6N2O", "INCHIAUX": "DFPAKSUCGFBDDF-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]", "SPLASH": "splash10-001i-9100000000-0ee0d483901e3669da1b"}, "peaks": [[78.034203, 364.0], [79.041702, 52.0], [80.049797, 999.0], [96.044601, 108.0], [123.055801, 261.0]], "ms2_explained_intensity": 0.8537}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110100 Oxypurinol|DHPP|Alloxanthine|Oxipurinol|Oxoallopurinol|Ossipurinolo|1,2-dihydropyrazolo[4,3-e]pyrimidine-4,6-dione", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "153.041000", "EXACTMASS": "152.033425", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221543", "EXTRACTSCAN": "6491", "SCANS": "6491", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=C2C(=NC(=O)NC2=O)NN1", "INCHI": "InChI=1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H", "FORMULA": "C5H4N4O2", "INCHIAUX": "HXNFUBHNUDHIGC-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch1][O][=N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][N][Ring1][O]", "SPLASH": "splash10-0f79-0900000000-24ab5a83c9e517224f13"}, "peaks": [[80.013199, 56.0], [110.035599, 121.0], [135.0298, 73.0], [136.014999, 999.0], [153.041199, 580.0]], "ms2_explained_intensity": 0.6829}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110163 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril|2-hydroxyethyl-trimethylazanium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "104.108000", "EXACTMASS": "104.106990", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221546", "EXTRACTSCAN": "6493", "SCANS": "6493", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+](C)(C)CCO", "INCHI": "InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1", "FORMULA": "C5H14NO+", "INCHIAUX": "OEYIOHPDSNJKLS-UHFFFAOYSA-N", "SELFIES": "[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O]", "SPLASH": "splash10-0udi-5900000000-0781d18f847e363093ef"}, "peaks": [[58.0658, 190.0], [60.081501, 381.0], [104.107498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110200 Kynurenic acid|Kynurenate|Kynurensaeure|Quinurenic acid|4-Hydroxyquinaldinic acid|4-Hydroxyquinaldic acid|4-Hydroxyquinoline-2-carboxylic acid|4-oxo-1H-quinoline-2-carboxylic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "190.050000", "EXACTMASS": "189.042593", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221548", "EXTRACTSCAN": "6494", "SCANS": "6494", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O", "INCHI": "InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H", "FORMULA": "C10H7NO3", "INCHIAUX": "HCZHHEIFKROPDY-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1900000000-5ba4f5b45c7bc2c3de8e"}, "peaks": [[89.0411, 274.0], [116.052101, 345.0], [144.045898, 999.0], [145.052002, 9.0], [162.057999, 371.0], [172.042206, 209.0], [190.0504, 318.0]], "ms2_explained_intensity": 0.0036}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110240 O-Phosphocholine|Phosphocholine chloride calcium salt tetrahydrate|Choline phosphate|Phosphorylcholine|N-Trimethyl-2-aminoethylphosphonate|trimethyl-(2-phosphonooxyethyl)azanium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "184.074000", "EXACTMASS": "184.073321", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221550", "EXTRACTSCAN": "6495", "SCANS": "6495", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+](C)(C)CCOP(=O)(O)O", "INCHI": "InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1", "FORMULA": "C5H15NO4P+", "INCHIAUX": "YHHSONZFOIEMCP-UHFFFAOYSA-O", "SELFIES": "[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]", "SPLASH": "splash10-0040-6900000000-5de76b9ffd60d2dcc547"}, "peaks": [[71.074203, 109.0], [86.097, 697.0], [98.985199, 350.0], [125.000999, 689.0], [184.073807, 999.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110250 Glycocyamine|Guanidineacetic acid|Guanidoacetate|Guanidinoacetate|N-Amidinoglycine|N-Amidinoglycine|N-Guanylglycine|Betacyamine|Betasyamine|Glykocyamin|2-(diaminomethylideneamino)acetic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "118.062000", "EXACTMASS": "117.053826", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221552", "EXTRACTSCAN": "6496", "SCANS": "6496", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C(=O)O)N=C(N)N", "INCHI": "InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2", "FORMULA": "C3H7N3O2", "INCHIAUX": "BPMFZUMJYQTVII-UHFFFAOYSA-N", "SELFIES": "[C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Branch1][C][N][N]", "SPLASH": "splash10-0gk9-7900000000-9b69a14e07aaf36b521d"}, "peaks": [[72.056801, 546.0], [73.040604, 115.0], [76.040199, 529.0], [101.035797, 500.0], [118.0616, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110260 Trigonelline hydrochloride|Trigenelline|Trigenolline|1-Methylpyridinium-3-carboxylate|N-Methylnicotinic acid betaine|Gynesine|Caffearin|Coffearine|Betaine nicotinate|N-Methylnicotinate|1-methylpyridin", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "138.055000", "EXACTMASS": "137.047678", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221554", "EXTRACTSCAN": "6497", "SCANS": "6497", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+]1=CC=CC(=C1)C(=O)[O-]", "INCHI": "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3", "FORMULA": "C7H7NO2", "INCHIAUX": "WWNNZCOKKKDOPX-UHFFFAOYSA-N", "SELFIES": "[C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]", "SPLASH": "splash10-000l-6900000000-7ba590beb9072418753a"}, "peaks": [[78.036903, 73.0], [92.052597, 310.0], [94.068298, 310.0], [138.055496, 999.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110263 Trigonelline hydrochloride|Trigenelline|Trigenolline|1-Methylpyridinium-3-carboxylate|N-Methylnicotinic acid betaine|Gynesine|Caffearin|Coffearine|Betaine nicotinate|N-Methylnicotinate|1-methylpyridin", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "138.055000", "EXACTMASS": "137.047678", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221556", "EXTRACTSCAN": "6498", "SCANS": "6498", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+]1=CC=CC(=C1)C(=O)[O-]", "INCHI": "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3", "FORMULA": "C7H7NO2", "INCHIAUX": "WWNNZCOKKKDOPX-UHFFFAOYSA-N", "SELFIES": "[C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]", "SPLASH": "splash10-0006-9100000000-b44647a5f28c537b447e"}, "peaks": [[65.039001, 357.0], [67.050697, 105.0], [78.034203, 458.0], [79.041496, 249.0], [92.049599, 999.0], [93.057503, 366.0], [94.065399, 838.0], [110.060204, 97.0], [138.055496, 341.0]], "ms2_explained_intensity": 0.8829}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110270 1-Methylnicotinamide chloride|N-Methylnicotinic acid amide|3-Carbamoyl-1-methylpyridinium|Nicotinamide methiodide|1-methylpyridin-1-ium-3-carboxamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "137.071000", "EXACTMASS": "137.070939", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221558", "EXTRACTSCAN": "6499", "SCANS": "6499", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+]1=CC=CC(=C1)C(=O)N", "INCHI": "InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1", "FORMULA": "C7H9N2O+", "INCHIAUX": "LDHMAVIPBRSVRG-UHFFFAOYSA-O", "SELFIES": "[C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]", "SPLASH": "splash10-000l-6900000000-47d3af17813de505fd5a"}, "peaks": [[78.037003, 92.0], [92.052696, 191.0], [94.0681, 465.0], [137.071503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110273 1-Methylnicotinamide chloride|N-Methylnicotinic acid amide|3-Carbamoyl-1-methylpyridinium|Nicotinamide methiodide|1-methylpyridin-1-ium-3-carboxamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "137.071000", "EXACTMASS": "137.070939", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221560", "EXTRACTSCAN": "6500", "SCANS": "6500", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C[N+]1=CC=CC(=C1)C(=O)N", "INCHI": "InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1", "FORMULA": "C7H9N2O+", "INCHIAUX": "LDHMAVIPBRSVRG-UHFFFAOYSA-O", "SELFIES": "[C][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]", "SPLASH": "splash10-0006-9000000000-d30b14eba2aad090f978"}, "peaks": [[65.039597, 212.0], [67.053802, 113.0], [78.034897, 460.0], [79.042198, 292.0], [92.050499, 510.0], [93.058296, 281.0], [94.0662, 999.0], [96.044601, 109.0], [137.071503, 260.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110290 1,3-Dimethylurate|1,3-Dimethyluric acid|1,3-Dimethyl-2,6,8-trihydroxypurine|Oxytheophylline|1,3-dimethyl-7,9-dihydropurine-2,6,8-trione", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "197.067000", "EXACTMASS": "196.059640", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221562", "EXTRACTSCAN": "6501", "SCANS": "6501", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2", "INCHI": "InChI=1/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)/f/h8-9H", "FORMULA": "C7H8N4O3", "INCHIAUX": "OTSBKHHWSQYEHK-UHFFFAOYSA-N", "SELFIES": "[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][C][=Branch1][C][=O][N][Ring1][N]", "SPLASH": "splash10-0002-0900000000-5a5c928aea0e7304568e"}, "peaks": [[57.045898, 56.0], [67.030197, 31.0], [69.0457, 29.0], [112.052002, 104.0], [140.046997, 82.0], [142.062103, 129.0], [152.046097, 26.0], [169.072601, 430.0], [197.067398, 999.0]], "ms2_explained_intensity": 0.4088}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110300 1,7-Dimethylxanthine|Paraxanthine|2,6-Dihydroxy-1,7-dimethylpurine|1,7-Dimethyl-1H-purine-2,6-dione|1,7-dimethyl-3H-purine-2,6-dione", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "181.073000", "EXACTMASS": "180.064725", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221564", "EXTRACTSCAN": "6502", "SCANS": "6502", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CN1C=NC2=C1C(=O)N(C(=O)N2)C", "INCHI": "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H", "FORMULA": "C7H8N4O2", "INCHIAUX": "QUNWUDVFRNGTCO-UHFFFAOYSA-N", "SELFIES": "[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C]", "SPLASH": "splash10-00e9-1900000000-9b0beee50f1211d6756c"}, "peaks": 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"INCHIAUX": "GMSNIKWWOQHZGF-UHFFFAOYSA-N", "SELFIES": "[C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][C][=N][Ring1][#Branch2]", "SPLASH": "splash10-014i-1900000000-cfdedaf0cddbdaeeab87"}, "peaks": [[69.045898, 67.0], [94.042198, 48.0], [96.056503, 151.0], [123.068199, 67.0], [124.051697, 492.0], [133.014496, 32.0], [149.047302, 242.0], [167.0569, 999.0]], "ms2_explained_intensity": 0.3446}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110340 DL-3,4-Dihydroxymandelic acid|3,4-Dihydroxymandelate|3,4-Dihydroxyphenylglycolic acid|alpha,3,4-Trihydroxyphenylacetic Acid|2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "185.045000", "EXACTMASS": "184.037173", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221568", "EXTRACTSCAN": "6504", "SCANS": "6504", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C(C(=O)O)O)O)O", "INCHI": "InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H", "FORMULA": "C8H8O5", "INCHIAUX": "RGHMISIYKIHAJW-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O]", "SPLASH": "splash10-0002-9400000000-10055a7a273ffd79fe4a"}, "peaks": [[98.934097, 681.0], [99.482002, 107.0], [99.941803, 999.0], [126.861397, 104.0], [143.858002, 363.0], [143.916901, 280.0], [184.872696, 132.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110400 4-Hydroxybenzoate|p-Hydroxybenzoic acid|4-Hydroxybenzoic acid|Hydroxybenzenecarboxylic acid|4-hydroxybenzoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "139.039000", "EXACTMASS": 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acid|4-Pyridoxinic acid|4-Pyridoxinsaeure|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid|2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpy", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "184.061000", "EXACTMASS": "183.053158", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221572", "EXTRACTSCAN": "6506", "SCANS": "6506", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=NC=C(C(=C1O)C(=O)O)CO", "INCHI": "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H", "FORMULA": "C8H9NO4", "INCHIAUX": "HXACOUQIXZGNBF-UHFFFAOYSA-N", "SELFIES": "[C][C][=N][C][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][O]", "SPLASH": "splash10-00kb-0900000000-44aa5643ae57543e0480"}, "peaks": [[65.040001, 122.0], [92.050697, 87.0], [120.045898, 64.0], [138.056396, 76.0], [148.039795, 999.0], [166.049805, 785.0], [184.061005, 260.0]], "ms2_explained_intensity": 0.7455}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110413 4-Pyridoxate|4-PA|4-Pyridoxic acid|4-Pyridoxylic acid|4-Pyridoxinic acid|4-Pyridoxinsaeure|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid|2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpy", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "184.061000", "EXACTMASS": "183.053158", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221574", "EXTRACTSCAN": "6507", "SCANS": "6507", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=NC=C(C(=C1O)C(=O)O)CO", "INCHI": "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H", "FORMULA": "C8H9NO4", "INCHIAUX": "HXACOUQIXZGNBF-UHFFFAOYSA-N", "SELFIES": "[C][C][=N][C][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][O]", "SPLASH": "splash10-00kb-7900000000-769f07e03dd2575d9122"}, "peaks": [[65.039597, 882.0], [92.049698, 428.0], [110.060898, 118.0], [120.044998, 246.0], [122.023903, 135.0], [148.039597, 999.0]], "ms2_explained_intensity": 0.6859}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110460 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid|(2S)-2-acetamidopentanedioic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "190.072000", "EXACTMASS": "189.063722", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221576", "EXTRACTSCAN": "6508", "SCANS": "6508", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC(=O)NC(CCC(=O)O)C(=O)O", "INCHI": "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H", "FORMULA": "C7H11NO5", "INCHIAUX": "RFMMMVDNIPUKGG-YFKPBYRVSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-5900000000-761e64da870388ecb611"}, "peaks": [[56.049702, 17.0], [70.010498, 18.0], [73.047302, 15.0], [79.016098, 33.0], [81.5159, 12.0], [84.0439, 908.0], [85.027496, 13.0], [90.523003, 26.0], [99.5093, 15.0], [102.053802, 213.0], [130.048996, 999.0], [133.014297, 61.0], [133.933197, 11.0], [144.064194, 46.0], [148.059601, 175.0], [149.0448, 91.0], [151.023102, 38.0], [172.060593, 75.0], [190.071503, 25.0]], "ms2_explained_intensity": 0.8499}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110540 3,5-Dibromo-L-tyrosine hydrate|Tyr(3,5-diBr)|Dibromotirina|Bromotiren|Biotiren|beta-(3,5-dibromo-4-hydroxyphenyl)alanine|(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.903000", "EXACTMASS": "336.894917", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221578", "EXTRACTSCAN": "6509", "SCANS": "6509", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N", "INCHI": "InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H", "FORMULA": "C9H9Br2NO3", "INCHIAUX": "COESHZUDRKCEPA-ZETCQYMHSA-N", "SELFIES": "[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][O][Br][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-01ox-0291000000-574ef2a5da9f331dae50"}, "peaks": [[133.052597, 164.0], [134.061295, 165.0], [171.9534, 286.0], [212.980392, 786.0], [278.867798, 148.0], [291.898895, 999.0], [337.90271, 267.0]], "ms2_explained_intensity": 0.9052}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110550 3-Chloro-L-tyrosine hydrochloride|Tyr(3-Cl)|(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "216.043000", "EXACTMASS": "215.034921", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221580", "EXTRACTSCAN": "6510", "SCANS": "6510", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O", "INCHI": "InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H", "FORMULA": "C9H10ClNO3", "INCHIAUX": "ACWBBAGYTKWBCD-ZETCQYMHSA-N", "SELFIES": "[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Cl][O]", "SPLASH": "splash10-00di-0900000000-8ad41f4592a9b52a3e46"}, "peaks": [[106.0662, 122.0], [125.0168, 209.0], [129.010895, 141.0], [134.061005, 282.0], [135.068695, 475.0], [153.010895, 211.0], [157.005798, 277.0], [170.037994, 999.0], [181.006607, 106.0], [199.016495, 236.0], [216.042694, 138.0]], "ms2_explained_intensity": 0.8533}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110560 N,N-Dimethylformamide|DMF|DMFA|N,N-Dimethylmethanamide|Formyldimethylamine|Formic acid dimethylamide|N,N-dimethylformamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "74.060600", "EXACTMASS": "73.052764", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221582", "EXTRACTSCAN": "6511", "SCANS": "6511", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CN(C)C=O", "INCHI": "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3", "FORMULA": "C3H7NO", "INCHIAUX": "ZMXDDKWLCZADIW-UHFFFAOYSA-N", "SELFIES": "[C][N][Branch1][C][C][C][=O]", "SPLASH": "splash10-00di-9000000000-97a633359915bf771541"}, "peaks": [[74.0606, 999.0], [90.519897, 22.0], [99.510101, 32.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110690 S-Sulforaphene|(-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene|Raphanin|Sativin|Sulphoraphen|Sulforaphen|(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "176.020000", "EXACTMASS": "175.012556", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221595", "EXTRACTSCAN": "6518", "SCANS": "6518", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CS(=O)C=CCCN=C=S", "INCHI": "InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+", "FORMULA": "C6H9NOS2", "INCHIAUX": "QKGJFQMGPDVOQE-HWKANZROSA-N", "SELFIES": "[C][S][=Branch1][C][=O][C][=C][C][C][N][=C][=S]", "SPLASH": "splash10-01ti-7900000000-30bf15032a0df87fea13"}, "peaks": [[61.014702, 108.0], [71.9944, 159.0], [78.036499, 529.0], [85.013397, 532.0], [87.0289, 718.0], [96.046799, 138.0], [101.041801, 162.0], [103.023697, 320.0], [112.0233, 905.0], [117.039398, 146.0], [176.020401, 999.0]], "ms2_explained_intensity": 0.0344}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110870 Syringaldehyde|Syringic aldehyde|Syringylaldehyde|Syringealdehyde|Gallaldehyde 3,5-dimethyl ether|4-Hydroxy-3,5-dimethoxybenzaldehyde|3,5-Dimethoxy-4-hydroxybenzene carbonal|4-hydroxy-3,5-dimethoxyben", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "183.066000", "EXACTMASS": "182.057909", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221617", "EXTRACTSCAN": "6529", "SCANS": "6529", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C=O", "INCHI": "InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3", "FORMULA": "C9H10O4", "INCHIAUX": "KCDXJAYRVLXPFO-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=O]", "SPLASH": "splash10-0092-8900000000-1cf22cfc3c97b73e5bb6"}, "peaks": [[65.041603, 106.0], [67.057098, 83.0], [77.040604, 779.0], [79.020599, 14.0], [80.028397, 38.0], [93.0355, 61.0], [95.0504, 894.0], [96.940102, 21.0], [97.029999, 71.0], [97.945099, 16.0], [97.970398, 118.0], [99.511597, 18.0], [99.973099, 10.0], [100.508301, 11.0], [107.0159, 11.0], [110.036102, 15.0], [111.044701, 11.0], [114.951302, 17.0], [123.044998, 999.0], [125.024101, 157.0], [137.968002, 24.0], [140.047699, 421.0], [141.955307, 39.0], [155.071304, 417.0], [183.065704, 267.0]], "ms2_explained_intensity": 0.4374}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110880 Sinapic acid|SA|Sin|Sinapate|Sinapinic acid|3,5-dimethoxy-4-hydroxycinnamic acid|4-Hydroxy-3,5-dimethoxy-cinnamic acid|(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "225.076000", "EXACTMASS": "224.068473", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221619", "EXTRACTSCAN": "6530", "SCANS": "6530", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C=CC(=O)O", "INCHI": "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H", "FORMULA": "C11H12O5", "INCHIAUX": "PCMORTLOPMLEFB-ONEGZZNKSA-N", "SELFIES": "[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ar4-3940000000-c5b98285864e1fcb0c9f"}, "peaks": [[65.042801, 131.0], [76.035103, 66.0], [77.042297, 60.0], [89.042099, 134.0], [90.050102, 62.0], [91.057899, 640.0], [101.042801, 52.0], [118.045303, 127.0], [119.052902, 566.0], [121.032501, 73.0], [129.036804, 88.0], [132.024597, 68.0], [147.048706, 441.0], [149.027893, 196.0], [164.051407, 76.0], [175.044006, 703.0], [192.047699, 283.0], [193.005295, 90.0], [207.070404, 999.0], [209.036804, 221.0], [225.076294, 75.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110890 Indole-3-aldehyde|Indole-3-carbaldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde|Indole-3-carboxaldehyde|1H-indole-3-carbaldehyde", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "146.061000", "EXACTMASS": "145.052764", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221621", "EXTRACTSCAN": "6531", "SCANS": "6531", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C2C(=C1)C(=CN2)C=O", "INCHI": "InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H", "FORMULA": "C9H7NO", "INCHIAUX": "OLNJUISKUQQNIM-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=O]", "SPLASH": "splash10-014i-2900000000-b9170919a87108fdc09a"}, "peaks": [[91.056297, 477.0], [117.059303, 169.0], [118.065598, 999.0], [146.060593, 349.0]], "ms2_explained_intensity": 0.501}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110900 1-Methoxy-3-carbaldehyde|1-methoxyindole-3-carbaldehyde|3-Formyl-1-methoxyindole|1-Methoxy-3-formylindole|1-methoxyindole-3-carbaldehyde", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "176.071000", "EXACTMASS": "175.063329", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221623", "EXTRACTSCAN": "6532", "SCANS": "6532", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CON1C=C(C2=CC=CC=C21)C=O", "INCHI": "InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3", "FORMULA": "C10H9NO2", "INCHIAUX": "NFGIENSPALNOON-UHFFFAOYSA-N", "SELFIES": "[C][O][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=O]", "SPLASH": "splash10-0159-1900000000-8ea5fdbd3bdba38e47f6"}, "peaks": [[89.040604, 269.0], [90.048103, 255.0], [104.051201, 525.0], [105.058701, 407.0], [116.051399, 478.0], [117.058899, 598.0], [132.046494, 101.0], [133.053207, 999.0], [144.046204, 213.0], [145.053696, 178.0], [148.077805, 189.0], [161.048203, 450.0], [176.071198, 527.0]], "ms2_explained_intensity": 0.2792}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110910 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid|1H-indole-3-carboxylic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "162.055000", "EXACTMASS": "161.047678", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221625", "EXTRACTSCAN": "6533", "SCANS": "6533", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC=C2C(=C1)C(=CN2)C(=O)O", "INCHI": "InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H", "FORMULA": "C9H7NO2", "INCHIAUX": "KMAKOBLIOCQGJP-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014l-1900000000-c2c9b373f57b2af29117"}, "peaks": [[89.0401, 187.0], [91.055099, 358.0], [116.050201, 556.0], [117.057701, 133.0], [118.066002, 999.0], [144.045197, 596.0], [162.055496, 303.0]], "ms2_explained_intensity": 0.8436}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110920 Kaempferol-3,7-O-di-rhamnopyranoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.171000", "EXACTMASS": "578.163556", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221627", "EXTRACTSCAN": "6534", "SCANS": "6534", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O", "INCHI": "InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/m0/s1", "FORMULA": "C27H30O14", "INCHIAUX": "PUPKKEQDLNREIM-KPQJDSDZSA-N", "SELFIES": "[C][C][C][Branch2][=Branch1][N][C][Branch2][=Branch1][#Branch1][C][Branch2][=Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Branch1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][C][Branch1][S][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]", "SPLASH": "splash10-000i-2090300000-c3c25ab7febc3e9d8f6b"}, "peaks": [[71.050797, 124.0], [85.029099, 171.0], [129.054993, 69.0], [287.054413, 999.0], [433.109985, 379.0], [579.171387, 55.0]], "ms2_explained_intensity": 0.9004}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT110973 DL-Pipecolinic acid|HomoPro|pipecolinic acid|pipecolate|Homoproline|6-carboxypiperidine|pipecolic acid|2-piperidinecarboxylic acid|piperidine-2-carboxylic acid|Hexahydropicolinic acid|dihydrobaikiane|", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "130.087000", "EXACTMASS": "129.078979", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221631", "EXTRACTSCAN": "6536", "SCANS": "6536", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1CCNC(C1)C(=O)O", "INCHI": "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H", "FORMULA": "C6H11NO2", "INCHIAUX": "HXEACLLIILLPRG-YFKPBYRVSA-N", "SELFIES": "[C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-9000000000-85a7109ce7056f30c0dd"}, "peaks": [[55.056801, 5.0], [56.0504, 63.0], [67.054703, 24.0], [69.060303, 13.0], [82.066299, 11.0], [83.993202, 5.0], [84.031197, 5.0], [84.050598, 7.0], [84.081802, 999.0], [84.650101, 5.0], [85.060097, 5.0], [130.086807, 7.0]], "ms2_explained_intensity": 0.0209}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111210 Lignoceric acid|Carboxylic Acid C24|Tetracosaoic acid|tetracosanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.373000", "EXACTMASS": "368.365431", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221633", "EXTRACTSCAN": "6537", "SCANS": "6537", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "INCHI": "InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/f/h25H", "FORMULA": "C24H48O2", "INCHIAUX": "QZZGJDVWLFXDLK-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0900000000-3470c01e981f7942353d"}, "peaks": [[99.536499, 76.0], [105.097, 999.0], [147.106796, 56.0], [369.257111, 116.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111300 cerulenin|Helicocerin|(2R,3S,E,E)-2,3-Epoxy-4-oxo-7,10-dodecadienamide|(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "224.129000", "EXACTMASS": "223.120843", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221636", "EXTRACTSCAN": "6539", "SCANS": "6539", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC=CCC=CCCC(=O)C1C(O1)C(=O)N", "INCHI": "InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2", "FORMULA": "C12H17NO3", "INCHIAUX": "GVEZIHKRYBHEFX-NQQPLRFYSA-N", "SELFIES": "[C][C][=C][C][C][=C][C][C][C][=Branch1][C][=O][C][C][Branch1][Ring2][O][Ring1][Ring1][C][=Branch1][C][=O][N]", "SPLASH": "splash10-0a4i-0290000000-7805ba0be698df570e3c"}, "peaks": [[192.058105, 444.0], [207.093704, 156.0], [208.093597, 999.0], [224.128601, 196.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111310 zearalenone|FES|Fusarium toxin|Mycotoxin F2|Benzoxacyclotetradecin-1,7(8H)-dione|Zenone|6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone|(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabic", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "319.155000", "EXACTMASS": "318.146724", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221638", "EXTRACTSCAN": "6540", "SCANS": "6540", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O", "INCHI": "InChI=1/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1", "FORMULA": "C18H22O5", "INCHIAUX": "MBMQEIFVQACCCH-QBODLPLBSA-N", "SELFIES": "[C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=Branch1][P][=C][C][=Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2][O][O]", "SPLASH": "splash10-0fs9-1954000000-c551a532b8c7e33c9f12"}, "peaks": [[69.071701, 509.0], [157.066895, 579.0], [185.062103, 932.0], [187.077301, 991.0], [203.072906, 655.0], [283.134491, 999.0], [301.144897, 714.0], [319.15451, 609.0]], "ms2_explained_intensity": 0.2861}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111390 D,L-sulforaphane|Sulforaphan|Sulforafan|1-Isothiocyanato-4-(methylsulfinyl)butane|4-Methylsulfinylbutyl isothiocyanate|4-methylsulphinylbutyl glucosinolate|1-isothiocyanato-4-methylsulfinylbutane", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "178.036000", "EXACTMASS": "177.028206", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221640", "EXTRACTSCAN": "6541", "SCANS": "6541", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CS(=O)CCCCN=C=S", "INCHI": "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3", "FORMULA": "C6H11NOS2", "INCHIAUX": "SUVMJBTUFCVSAD-UHFFFAOYSA-N", "SELFIES": "[C][S][=Branch1][C][=O][C][C][C][C][N][=C][=S]", "SPLASH": "splash10-03k9-4900000000-0323fd5aa01fb8161e21"}, "peaks": [[71.989899, 548.0], [114.036598, 999.0], [119.052597, 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"[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a6r-2950000000-6bbd151bc1ab17d204ac"}, "peaks": [[65.041901, 42.0], [76.0336, 26.0], [89.040199, 42.0], [91.056, 406.0], [101.039497, 35.0], [104.027901, 22.0], [117.034103, 32.0], [118.044296, 24.0], [119.0504, 409.0], [129.033905, 76.0], [132.021896, 53.0], [135.045502, 32.0], [147.045395, 312.0], [149.025803, 51.0], [164.046494, 28.0], [175.040894, 539.0], [176.046906, 24.0], [179.071594, 33.0], [207.066299, 999.0], [341.087189, 37.0]], "ms2_explained_intensity": 0.4941}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111810 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-eno", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "387.129000", "EXACTMASS": "386.121297", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221668", "EXTRACTSCAN": "6555", "SCANS": "6555", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O", "INCHI": "InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1", "FORMULA": "C17H22O10", "INCHIAUX": "XRKBRPFTFKKHEF-DGDBGZAXSA-N", "SELFIES": "[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-0a4i-1910000000-60fb5b230d0825ec216a"}, "peaks": [[69.026703, 27.0], [77.030602, 33.0], [79.046303, 27.0], [91.042503, 66.0], [93.058998, 66.0], [103.0411, 24.0], [105.056801, 999.0], [119.034203, 74.0], [121.049599, 130.0], [129.035004, 20.0], [147.030594, 39.0], [175.016403, 78.0], [207.038895, 179.0], [225.045898, 78.0], [387.129089, 46.0]], "ms2_explained_intensity": 0.1495}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "176.103000", "EXACTMASS": "175.095691", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221670", "EXTRACTSCAN": "6556", "SCANS": "6556", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(CC(C(=O)O)N)CNC(=O)N", "INCHI": "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2", "FORMULA": "C6H13N3O3", "INCHIAUX": "RHGKLRLOHDJJDR-BYPYZUCNSA-N", "SELFIES": "[C][Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][N][C][=Branch1][C][=O][N]", "SPLASH": "splash10-074i-5900000000-7ddbee065b31c56a3a50"}, "peaks": [[70.065498, 999.0], [113.070503, 623.0], [114.055397, 100.0], [115.086601, 138.0], [116.069801, 81.0], [159.075104, 752.0], [176.1035, 75.0]], "ms2_explained_intensity": 0.9729}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112020 D(-)-Threose|D-Threo-tetrose|D-threo-Aldose|(3S,4R)-oxolane-2,3,4-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "121.050000", "EXACTMASS": "120.042259", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221672", "EXTRACTSCAN": "6557", "SCANS": "6557", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(C(O1)O)O)O", "INCHI": "InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1", "FORMULA": "C4H8O4", "INCHIAUX": "FMAORJIQYMIRHF-BCDHYOAOSA-N", "SELFIES": "[C][C][Branch1][N][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][O][O][O]", "SPLASH": "splash10-0006-9100000000-2c9157ad005ad1cfb87a"}, "peaks": [[77.029701, 436.0], [91.042503, 393.0], [93.057503, 999.0], [121.050102, 272.0]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112130 Petunidin|Pt|Petunidol|Myrtillidin|3,3',4',5,7-Pentahydroxy-5'-methoxy flavylium|2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "317.066000", "EXACTMASS": "317.065579", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221673", "EXTRACTSCAN": "6558", "SCANS": "6558", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O", "INCHI": "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1", "FORMULA": "C16H13O7+", "INCHIAUX": "AFOLOMGWVXKIQL-UHFFFAOYSA-O", "SELFIES": "[C][O][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O]", "SPLASH": "splash10-0a4i-0491000000-b22172bf44b4f67ebc14"}, "peaks": [[121.0289, 424.0], [177.0177, 422.0], [191.002701, 434.0], [192.003693, 303.0], [192.999802, 776.0], [207.033295, 939.0], [208.035507, 695.0], [209.029694, 999.0], [224.068893, 357.0], [225.058594, 640.0], [257.049103, 752.0], [283.039307, 376.0], [285.034485, 344.0], [317.066101, 963.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112170 Delphinidin-3-O-beta-glucopyranoside|Dp 3-Glc|Myrtillin|Delphinidin-3-glucoside|(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "465.103000", "EXACTMASS": "465.102753", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221681", "EXTRACTSCAN": "6562", "SCANS": "6562", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/q+1", "FORMULA": "C21H21O12+", "INCHIAUX": "XENHPQQLDPAYIJ-PEVLUNPASA-O", "SELFIES": "[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-0udi-0009100000-f9aeae1de17b78202169"}, "peaks": [[229.051193, 57.0], [303.050598, 999.0], [465.103302, 134.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112180 Petunidin-3-O-beta-glucopyranoside|Pt 3-Glc|Petunidin 3-glucoside|(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "479.119000", "EXACTMASS": "479.118403", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221683", "EXTRACTSCAN": "6563", "SCANS": "6563", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O", "INCHI": "InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1/fC22H23O12/h24-27H/q+1", "FORMULA": "C22H23O12+", "INCHIAUX": "CCQDWIRWKWIUKK-QKYBYQKWSA-O", "SELFIES": "[C][O][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-014i-0019100000-62913a757e0593ecc9a0"}, "peaks": [[203.036102, 48.0], [217.051895, 49.0], [245.046906, 66.0], [274.049194, 85.0], [302.044006, 210.0], [317.066895, 999.0], [479.118896, 166.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112210 Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside)|Cy 3-Soph|cyanidin-3-sophoroside|(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-di", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "611.161000", "EXACTMASS": "611.160661", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221689", "EXTRACTSCAN": "6566", "SCANS": "6566", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O", "INCHI": "InChI=1/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1/fC27H31O16/h30-33H/q+1", "FORMULA": "C27H31O16+", "INCHIAUX": "SXYMMDGPXYVCER-WGNLCONDSA-O", "SELFIES": "[C][=C][C][=Branch2][=Branch1][N][=C][Branch2][=Branch1][#Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0090001000-9065591d9b51adcc1ff4"}, "peaks": [[213.056702, 10.0], [287.056396, 999.0], [288.061615, 13.0], [611.161194, 209.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112220 Peonidin-3,5-O-di-beta-glucopyranoside|Pn 3,5-di-Glc|Peonin|Paeonin|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychrom", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "625.177000", "EXACTMASS": "625.176311", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221691", "EXTRACTSCAN": "6567", "SCANS": "6567", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O", "INCHI": "InChI=1/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1/fC28H33O16/h31-32H/q+1", "FORMULA": "C28H33O16+", "INCHIAUX": "IPVSUYLZIAYTOK-DPOJTEBASA-O", "SELFIES": "[C][O][C][=C][Branch2][=Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]", "SPLASH": "splash10-0udi-0019102000-448fe41d14069695c52a"}, "peaks": [[286.048889, 133.0], [301.071686, 999.0], [463.125488, 177.0], [625.176819, 263.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112230 Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside)|Dp 3-Rut|Delphinidin 3-O-rutinoside|tulipanin|delphinidin-3-rutinoside|delphinidin-3-(6-rhamnosylglucosuide)|(2S,3R,4S,5S,6R)-2-[5,7-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "611.161000", "EXACTMASS": "611.160661", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221692", "EXTRACTSCAN": "6568", "SCANS": "6568", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O", "INCHI": "InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1", "FORMULA": "C27H31O16+", "INCHIAUX": "PLKUTZNSKRWCCA-LTSKFBHWSA-O", "SELFIES": "[C][C][C][Branch2][#Branch1][C][C][Branch2][=Branch1][=N][C][Branch2][=Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][Branch1][#Branch2][C][Branch2][Branch1][Branch1][C][Branch2][Ring2][S][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring1][O+1][=C][C][=C][Branch1][N][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O][O][O][O][O][O]", "SPLASH": "splash10-0udi-0009002000-172d6c4ee48ac86d164a"}, "peaks": [[229.049896, 15.0], [257.045013, 21.0], [303.05011, 999.0], [304.055695, 13.0], [465.10141, 14.0], [611.161194, 255.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112260 Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside trifluoroacetate salt|Cy 3-coumSamb-5-Glc|CCXGG|Cyanidin-3-(4-coumaroyl)sambubioside-5-glucosid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "889.240000", "EXACTMASS": "889.239700", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221698", "EXTRACTSCAN": "6571", "SCANS": "6571", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O", "INCHI": "InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+", "FORMULA": "C41H45O22+", "INCHIAUX": "JSYDBTWJIIAZPU-NEVABJEQSA-O", "SELFIES": "[C][C][Branch2][=Branch2][Ring2][C][Branch2][Branch2][#C][C][Branch2][Branch2][#Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][Branch2][C][Branch2][Branch1][P][O][C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][=Branch2][O+1][=C][C][=C][Branch2][Ring1][P][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0090000140-899137b7ffbd6a0d6719"}, "peaks": [[287.055298, 999.0], [449.109589, 106.0], [727.188416, 176.0], [889.240173, 518.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112263 Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside trifluoroacetate salt|Cy 3-coumSamb-5-Glc|CCXGG|Cyanidin-3-(4-coumaroyl)sambubioside-5-glucosid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "889.240000", "EXACTMASS": "889.239700", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221700", "EXTRACTSCAN": "6572", "SCANS": "6572", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O", "INCHI": "InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+", "FORMULA": "C41H45O22+", "INCHIAUX": "JSYDBTWJIIAZPU-NEVABJEQSA-O", "SELFIES": "[C][C][Branch2][=Branch2][Ring2][C][Branch2][Branch2][#C][C][Branch2][Branch2][#Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][Branch2][#Branch1][=N][C][Branch2][#Branch1][Branch2][C][Branch2][Branch1][P][O][C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][=Branch2][O+1][=C][C][=C][Branch2][Ring1][P][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O]", "SPLASH": "splash10-000i-0090100100-a11e43f4b2796d648eab"}, "peaks": [[287.053314, 999.0], [449.105804, 153.0], [727.183777, 185.0], [889.240173, 16.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112270 Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside trifluoroacetate salt|Pt 3-(coumRha)Glc-5-Glc|Pt 3-coumRut-5-Glc|Petanin|Petunidin-3-(p-coumaro", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "933.266000", "EXACTMASS": "933.265914", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221702", "EXTRACTSCAN": "6573", "SCANS": "6573", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O", "INCHI": "InChI=1/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41?,42?,43?/m0/s1/fC43H49O23/h45-47,49H/q+1/b8-5+", "FORMULA": "C43H49O23+", "INCHIAUX": "BXEZTCOKOLHMKY-CHYZIXFFSA-O", "SELFIES": "[C][C][C][Branch2][Branch2][=Branch2][C][Branch2][Branch2][Ring2][C][Branch2][#Branch1][#C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch2][=Branch1][P][C][Branch2][=Branch1][N][C][Branch2][=Branch1][#Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring2][=Branch2][O+1][=C][C][=C][Branch2][Ring1][P][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][Branch1][P][C][Branch1][=N][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][O][O][O][O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]", "SPLASH": "splash10-0159-0009000104-c4239fe0fac7ff932b3d"}, "peaks": [[302.045685, 10.0], [317.065308, 999.0], [479.118195, 101.0], [771.21698, 166.0], [933.266418, 553.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112370 Safranine|2,8-Dimethylphenosafranine|Gossypimine|Tolusafranine|3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "315.161000", "EXACTMASS": "315.160423", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221708", "EXTRACTSCAN": "6576", "SCANS": "6576", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4", "INCHI": "InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1", "FORMULA": "C20H19N4+", "INCHIAUX": "WULISCVZERSMML-UHFFFAOYSA-O", "SELFIES": "[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][N+1][=Branch2][Ring1][C][=C][C][=C][Branch1][N][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][=N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-014i-0059000000-a28a8e024e76caa76cd3"}, "peaks": [[210.113205, 232.0], [237.125198, 263.0], [238.132507, 255.0], [299.143005, 315.0], [315.160889, 999.0], [315.605896, 321.0], [315.6922, 278.0]]}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112380 L-Ethionine|Eth|Et-homoCys|S-ethyl-L-homocysteine|L-2-Amino-4-(ethylthio)butyric acid|(2S)-2-amino-4-ethylsulfanylbutanoic acid", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "164.074000", "EXACTMASS": "163.066700", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221710", "EXTRACTSCAN": "6577", "SCANS": "6577", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CCSCCC(C(=O)O)N", "INCHI": "InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H", "FORMULA": "C6H13NO2S", "INCHIAUX": "GGLZPLKKBSSKCX-YFKPBYRVSA-N", "SELFIES": "[C][C][S][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]", "SPLASH": "splash10-00os-5900000000-8f14ec0b885dd4fe8802"}, "peaks": [[56.051102, 161.0], [73.012398, 105.0], [74.024902, 145.0], [74.061203, 108.0], [75.027496, 999.0], [101.043098, 92.0], [102.055702, 386.0], [118.069199, 849.0], [147.047897, 893.0], [164.074493, 303.0]], "ms2_explained_intensity": 0.5266}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112410 all-trans-Retinoic Acid|ATRA|beta-RA|All-trans-Vitamin A acid|all-trans-Retinoate|Resinoid Acid|Aberel|Airol|Aknoten|Cordes vas|Dermairol|3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-non", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "301.217000", "EXACTMASS": "300.208930", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221712", "EXTRACTSCAN": "6578", "SCANS": "6578", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C", "INCHI": "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+/f/h21H", "FORMULA": "C20H28O2", "INCHIAUX": "SHGAZHPCJJPHSC-YCNIQYBTSA-N", "SELFIES": "[C][C][=C][Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=Branch1][=C][=C][C][=C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][C]", "SPLASH": "splash10-0zgi-1913000000-ac153aa9fc156da20766"}, "peaks": [[91.055099, 384.0], [105.071098, 349.0], [119.086502, 362.0], [123.117104, 379.0], [131.085693, 376.0], [133.102203, 317.0], [145.103195, 362.0], [159.116196, 410.0], [201.163696, 328.0], [301.216705, 999.0]], "ms2_explained_intensity": 0.5992}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112460 Palatinose Monohydrate|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "343.124000", "EXACTMASS": "342.116212", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221714", "EXTRACTSCAN": "6579", "SCANS": "6579", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O", "INCHI": "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1", "FORMULA": "C12H22O11", "INCHIAUX": "PVXPPJIGRGXGCY-TZLCEDOOSA-N", "SELFIES": "[C][Branch2][Ring2][=N][C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring2][C][C][Branch2][Ring1][=N][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][Branch1][S][C][Branch1][N][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][Ring1][C][O][O][O][O][O][O][O][O]", "SPLASH": "splash10-004l-2590000000-bd1e13a14a1bac548810"}, "peaks": [[85.028397, 226.0], [97.027901, 185.0], [99.507202, 245.0], [127.0355, 150.0], [178.9655, 409.0], [192.977295, 999.0], [206.940994, 101.0], [210.989899, 116.0], [236.895798, 144.0], [250.911606, 327.0], [274.914795, 104.0], [276.930389, 683.0], [278.942108, 562.0], [280.954803, 206.0], [296.991089, 377.0], [343.003815, 111.0]], "ms2_explained_intensity": 0.3268}, {"metadata": {"COMPOUND_NAME": "ReSpect:PT112480 Scopoletin|6-Methoxyumbelliferone|beta-Methylesculetin|7-Hydroxy-5-methoxycoumarin|6-Methoxy-7-hydroxycoumarin|Chrysatropic acid|Escopoletin|Esculetin-6-methyl ether|Gelseminic acid|Methylesculetin|7-", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "193.050000", "EXACTMASS": "192.042259", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221716", "EXTRACTSCAN": "6580", "SCANS": "6580", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "COC1=C(C=C2C(=C1)C=CC(=O)O2)O", "INCHI": "InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3", "FORMULA": "C10H8O4", "INCHIAUX": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][Branch2][O]", 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sesquihydrate|Esculoside|6,7-Dihydroxycoumarin-6-glucoside|Aesculin|Esculetin-6-beta-D-glucopyranoside|Aesculinum|7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyc", "IONSOURCE": "ESI", "INSTRUMENT": "LC-Q-TOF/MS", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "341.087000", "EXACTMASS": "340.079432", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Putative ReSpect Match", "DATACOLLECTOR": "ReSpect", "SUBMITUSER": "mwang87", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "RESPECT", "SPECTRUMID": "CCMSLIB00000221722", "EXTRACTSCAN": "6583", "SCANS": "6583", "SOURCE_INSTRUMENT": "ESI-LC-Q-TOF/MS", "SMILES": "C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O", "INCHI": "InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1", "FORMULA": "C15H16O9", "INCHIAUX": "XHCADAYNFIFUHF-TVKJYDDYSA-N", "SELFIES": 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