[{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB0002364 Oleanolic acid","exact_mass":456.711,"inchikey":"MIJYXULNPSFWEK-GTOFXWBISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.711,"smiles":"[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O","spectrum_id":"CCMSLIB00000425029","spectrum_index":0},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00099-156 L-Cystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425030","spectrum_index":1},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00021-38 Iodotyrosine","exact_mass":306.971,"inchikey":"UQTZMGFTRHFAAM-ZETCQYMHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.978,"smiles":"N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000425031","spectrum_index":2},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00145-218 Estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.17,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425032","spectrum_index":3},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00258-449 Sucrose","exact_mass":342.116,"inchikey":"CZMRCDWAGMRECN-UGDNZRGBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425033","spectrum_index":4},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00032-52 7-Dehydrocholesterol","exact_mass":384.339,"inchikey":"UCTLRSWJYQTBFZ-DDPQNLDTSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":385.347,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425034","spectrum_index":5},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00536-758 Adenylsuccinic acid","exact_mass":463.074,"inchikey":"OFBHPPMPBOJXRT-DPXQIYNJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":464.082,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425035","spectrum_index":6},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00620-837 Glutaconic acid","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)C\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000425036","spectrum_index":7},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00700-976 Hydroxypropionic acid","exact_mass":90.0317,"inchikey":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCCC(O)=O","spectrum_id":"CCMSLIB00000425037","spectrum_index":8},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00705-984 Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425038","spectrum_index":9},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00805-1149 Pyrrolidonecarboxylic acid","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)C1CCC(=O)N1","spectrum_id":"CCMSLIB00000425039","spectrum_index":10},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00734-1039 Indoleacrylic acid","exact_mass":187.063,"inchikey":"SXOUIMVOMIGLHO-AATRIKPKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":188.071,"smiles":"OC(=O)\\C=C\\C1=CC2=C(N1)C=CC=C2","spectrum_id":"CCMSLIB00000425040","spectrum_index":11},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00721-1015 Glycylproline","exact_mass":172.085,"inchikey":"KZNQNBZMBZJQJO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.093,"smiles":"NCC(=O)N1CCCC1C(O)=O","spectrum_id":"CCMSLIB00000425041","spectrum_index":12},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01542-1637 N-Acetyllactosamine","exact_mass":383.143,"inchikey":"KFEUJDWYNGMDBV-LODBTCKLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":384.151,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O","spectrum_id":"CCMSLIB00000425042","spectrum_index":13},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01548-1649 D-Ribose 5-phosphate","exact_mass":230.019,"inchikey":"KTVPXOYAKDPRHY-SOOFDHNKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":231.027,"smiles":"OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425043","spectrum_index":14},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00699-972 1-Methylnicotinamide","exact_mass":137.071,"inchikey":"LDHMAVIPBRSVRG-UHFFFAOYSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.079,"smiles":"C[N+]1=CC=CC(=C1)C(N)=O","spectrum_id":"CCMSLIB00000425044","spectrum_index":15},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00256-443 Squalene","exact_mass":410.391,"inchikey":"YYGNTYWPHWGJRM-FLHYQJCXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":411.399,"smiles":"CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","spectrum_id":"CCMSLIB00000425046","spectrum_index":16},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00139-213 Glyceric acid","exact_mass":106.027,"inchikey":"RBNPOMFGQQGHHO-UWTATZPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":105.019,"smiles":"OC[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425047","spectrum_index":17},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00701-979 Hexanoylglycine","exact_mass":173.105,"inchikey":"UPCKIPHSXMXJOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.113,"smiles":"CCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425048","spectrum_index":18},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00630-860 Cytosine","exact_mass":111.043,"inchikey":"OPTASPLRGRRNAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.051,"smiles":"NC1=CC=NC(=O)N1","spectrum_id":"CCMSLIB00000425049","spectrum_index":19},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00053-84 Androstenedione","exact_mass":286.193,"inchikey":"AEMFNILZOJDQLW-QAGGRKNESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.201,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425050","spectrum_index":20},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00896-1267 Taurodeoxycholic acid","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-VAYUFCLWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":500.305,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000425051","spectrum_index":21},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00118-170 Homovanillic acid","exact_mass":182.058,"inchikey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":181.05,"smiles":"COC1=CC(CC(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000425053","spectrum_index":22},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00238-402 Sepiapterin","exact_mass":237.086,"inchikey":"VPVOXUSPXFPWBN-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O","spectrum_id":"CCMSLIB00000425054","spectrum_index":23},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00857-1207 Pimelic acid","exact_mass":160.074,"inchikey":"WLJVNTCWHIRURA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"OC(=O)CCCCCC(O)=O","spectrum_id":"CCMSLIB00000425056","spectrum_index":24},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00755-1085 Hydroxyphenyllactic acid","exact_mass":182.058,"inchikey":"JVGVDSSUAVXRDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425057","spectrum_index":25},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00679-943 Homocitrulline","exact_mass":189.111,"inchikey":"XIGSAGMEBXLVJJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.119,"smiles":"N[C@@H](CCCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425058","spectrum_index":26},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02108-2008 Methylcysteine","exact_mass":135.035,"inchikey":"IDIDJDIHTAOVLG-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"CSC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425059","spectrum_index":27},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00825-1174 3'-Sialyllactose","exact_mass":633.212,"inchikey":"OIZGSVFYNBZVIK-FHHHURIISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":634.219,"smiles":"[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425060","spectrum_index":28},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00721-1016 Glycylproline","exact_mass":172.085,"inchikey":"KZNQNBZMBZJQJO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.093,"smiles":"NCC(=O)N1CCCC1C(O)=O","spectrum_id":"CCMSLIB00000425061","spectrum_index":29},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00913-1301 Vanillactic acid","exact_mass":212.068,"inchikey":"SVYIZYRTOYHQRE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":213.076,"smiles":"COC1=CC(CC(O)C(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000425062","spectrum_index":30},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02434-2108 Hydroquinone","exact_mass":110.037,"inchikey":"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":111.045,"smiles":"OC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425063","spectrum_index":31},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00958-1362 trans-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-HNQUOIGGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425064","spectrum_index":32},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00899-1274 Androstanedione","exact_mass":288.209,"inchikey":"RAJWOBJTTGJROA-WZNAKSSCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425066","spectrum_index":33},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00733-1037 Hyodeoxycholic acid","exact_mass":392.293,"inchikey":"DGABKXLVXPYZII-CDONHWFASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425067","spectrum_index":34},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01218-1471 Coumarin","exact_mass":146.037,"inchikey":"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"O=C1OC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000425068","spectrum_index":35},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02899-2155 Ellagic acid","exact_mass":302.006,"inchikey":"AFSDNFLWKVMVRB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.014,"smiles":"OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2","spectrum_id":"CCMSLIB00000425069","spectrum_index":36},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02991-2178 Cysteamine","exact_mass":77.0299,"inchikey":"UFULAYFCSOUIOV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":78.0377,"smiles":"NCCS","spectrum_id":"CCMSLIB00000425070","spectrum_index":37},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02322-2056 Cadaverine","exact_mass":102.116,"inchikey":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.124,"smiles":"NCCCCCN","spectrum_id":"CCMSLIB00000425071","spectrum_index":38},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01916-1833 Azythromycin","exact_mass":748.509,"inchikey":"MQTOSJVFKKJCRP-HHZDEWPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":749.516,"smiles":"CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O","spectrum_id":"CCMSLIB00000425072","spectrum_index":39},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11624-2490 Decyl alcohol","exact_mass":158.167,"inchikey":"MWKFXSUHUHTGQN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.175,"smiles":"CCCCCCCCCCO","spectrum_id":"CCMSLIB00000425073","spectrum_index":40},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01310-1510 D-Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"C[C@@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425074","spectrum_index":41},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03219-2213 Sedoheptulose","exact_mass":210.074,"inchikey":"HSNZZMHEPUFJNZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":211.082,"smiles":"OCC(O)C(O)C(O)C(O)C(=O)CO","spectrum_id":"CCMSLIB00000425075","spectrum_index":42},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01033-1394 Hydrogen sulfite","exact_mass":80.9646,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-M","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":81.9725,"smiles":"OS([O-])=O","spectrum_id":"CCMSLIB00000425076","spectrum_index":43},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00402-609 2-Isopropylmalic acid","exact_mass":176.068,"inchikey":"BITYXLXUCSKTJS-ZETCQYMHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":175.061,"smiles":"CC(C)[C@@](O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425077","spectrum_index":44},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00863-1217 Isopropyl alcohol","exact_mass":60.0575,"inchikey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CC(C)O","spectrum_id":"CCMSLIB00000425078","spectrum_index":45},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04472-2393 Eucalyptol","exact_mass":154.136,"inchikey":"WEEGYLXZBRQIMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC12CCC(CC1)C(C)(C)O2","spectrum_id":"CCMSLIB00000425079","spectrum_index":46},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03361-2267 Pyrimidine","exact_mass":80.0374,"inchikey":"CZPWVGJYEJSRLH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":81.0453,"smiles":"C1=CN=CN=C1","spectrum_id":"CCMSLIB00000425080","spectrum_index":47},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02925-2167 8,11,14-Eicosatrienoic acid","exact_mass":306.256,"inchikey":"HOBAELRKJCKHQD-QNEBEIHSSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.264,"smiles":"CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425081","spectrum_index":48},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60152-372 O-Phosphoethanolamine","exact_mass":141.019,"inchikey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.027,"smiles":"NCCOP(O)(O)=O","spectrum_id":"CCMSLIB00000425082","spectrum_index":49},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01389-1547 Melatonin","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":233.129,"smiles":"COC1=CC2=C(NC=C2CCNC(C)=O)C=C1","spectrum_id":"CCMSLIB00000425083","spectrum_index":50},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00730-1026 Isobutyrylglycine","exact_mass":145.074,"inchikey":"DCICDMMXFIELDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CC(C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425084","spectrum_index":51},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB61185-838 2-Pentendioate","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)CC=CC(O)=O","spectrum_id":"CCMSLIB00000425086","spectrum_index":52},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00954-1350 trans-Ferulic acid","exact_mass":194.058,"inchikey":"KSEBMYQBYZTDHS-HWKANZROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.066,"smiles":"COC1=C(O)C=CC(\\C=C\\C(O)=O)=C1","spectrum_id":"CCMSLIB00000425087","spectrum_index":53},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02780-2129 Catechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-DZGCQCFKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":289.071,"smiles":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425089","spectrum_index":54},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00343-552 2-Hydroxyestrone","exact_mass":286.157,"inchikey":"SWINWPBPEKHUOD-JPVZDGGYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.165,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000425091","spectrum_index":55},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01894-1809 Aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-QWRGUYRKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":295.129,"smiles":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O","spectrum_id":"CCMSLIB00000425092","spectrum_index":56},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01833-1689 Aminopterin","exact_mass":440.156,"inchikey":"TVZGACDUOSZQKY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":441.163,"smiles":"NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1","spectrum_id":"CCMSLIB00000425093","spectrum_index":57},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00848-1196 Stearoylcarnitine","exact_mass":427.366,"inchikey":"FNPHNLNTJNMAEE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.374,"smiles":"CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425094","spectrum_index":58},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01888-1791 N,N-Dimethylformamide","exact_mass":73.0528,"inchikey":"ZMXDDKWLCZADIW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":74.0606,"smiles":"CN(C)C=O","spectrum_id":"CCMSLIB00000425097","spectrum_index":59},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00221-363 NADPH","exact_mass":745.091,"inchikey":"ACFIXJIJDZMPPO-NCHANQSKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":746.099,"smiles":"NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425098","spectrum_index":60},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00808-1157 N-Butyrylglycine","exact_mass":145.074,"inchikey":"WPSSBBPLVMTKRN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425099","spectrum_index":61},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00072-119 cis-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-IWQZZHSRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425100","spectrum_index":62},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03231-2217 Vaccenic acid","exact_mass":282.256,"inchikey":"UWHZIFQPPBDJPM-FPLPWBNLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCC\\C=C/CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425103","spectrum_index":63},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00250-429 Pyrophosphate","exact_mass":173.912,"inchikey":"XPPKVPWEQAFLFU-UHFFFAOYSA-J","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.92,"smiles":"[O-]P([O-])(=O)OP([O-])([O-])=O","spectrum_id":"CCMSLIB00000425104","spectrum_index":64},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00272-475 Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"N[C@@H](COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425105","spectrum_index":65},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00123-180 Glycine","exact_mass":75.032,"inchikey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":76.0399,"smiles":"NCC(O)=O","spectrum_id":"CCMSLIB00000425107","spectrum_index":66},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00900-1279 Ergocalciferol","exact_mass":396.339,"inchikey":"MECHNRXZTMCUDQ-RKHKHRCZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C","spectrum_id":"CCMSLIB00000425108","spectrum_index":67},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01537-1632 6-Hydroxydopamine","exact_mass":169.074,"inchikey":"DIVDFFZHCJEHGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"NCCC1=C(O)C=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425109","spectrum_index":68},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00892-1254 Valeric acid","exact_mass":102.068,"inchikey":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CCCCC(O)=O","spectrum_id":"CCMSLIB00000425110","spectrum_index":69},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01532-1630 Deoxyadenosine triphosphate","exact_mass":491.001,"inchikey":"SUYVUBYJARFZHO-RRKCRQDMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":492.009,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000425111","spectrum_index":70},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00884-1249 Ribothymidine","exact_mass":258.085,"inchikey":"DWRXFEITVBNRMK-JXOAFFINSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":259.093,"smiles":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O","spectrum_id":"CCMSLIB00000425112","spectrum_index":71},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00446-651 N-Alpha-acetyllysine","exact_mass":188.116,"inchikey":"VEYYWZRYIYDQJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NC(CCCCN)C(O)=O","spectrum_id":"CCMSLIB00000425113","spectrum_index":72},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00781-1110 N-Acetylgalactosamine 4-sulphate","exact_mass":301.047,"inchikey":"WHCJUIFHMJFEFZ-UIAUGNHASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.055,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O","spectrum_id":"CCMSLIB00000425114","spectrum_index":73},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01850-1711 Verapamil","exact_mass":454.283,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":455.291,"smiles":"COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1","spectrum_id":"CCMSLIB00000425115","spectrum_index":74},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02040-1963 4-Methoxycinnamic acid","exact_mass":178.063,"inchikey":"AFDXODALSZRGIH-QPJJXVBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":179.071,"smiles":"COC1=CC=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000425117","spectrum_index":75},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01201-1460 Guanosine diphosphate","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":444.032,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425118","spectrum_index":76},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01173-1448 5'-Methylthioadenosine","exact_mass":297.09,"inchikey":"WUUGFSXJNOTRMR-IOSLPCCCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":298.097,"smiles":"CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N","spectrum_id":"CCMSLIB00000425119","spectrum_index":77},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01830-1684 Progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.232,"smiles":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425120","spectrum_index":78},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00077-126 Dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-INNQQZFDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O","spectrum_id":"CCMSLIB00000425121","spectrum_index":79},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00157-243 Hypoxanthine","exact_mass":136.039,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.046,"smiles":"OC1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425122","spectrum_index":80},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00133-204 Guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":284.099,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425123","spectrum_index":81},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02348-2071 Octacosanoic acid","exact_mass":424.428,"inchikey":"UTOPWMOLSKOLTQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":425.436,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425124","spectrum_index":82},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB61185-839 2-Pentendioate","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)CC=CC(O)=O","spectrum_id":"CCMSLIB00000425125","spectrum_index":83},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06050-2467 o-Tyrosine","exact_mass":181.074,"inchikey":"WRFPVMFCRNYQNR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"NC(CC1=CC=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000425126","spectrum_index":84},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00467-679 Nutriacholic acid","exact_mass":390.277,"inchikey":"DXOCDBGWDZAYRQ-QPVZPPSOSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425127","spectrum_index":85},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00763-1097 5-Hydroxyindoleacetic acid","exact_mass":191.058,"inchikey":"DUUGKQCEGZLZNO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.066,"smiles":"OC(=O)CC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425128","spectrum_index":86},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01544-1641 m-Chlorobenzoic acid","exact_mass":155.998,"inchikey":"LULAYUGMBFYYEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.006,"smiles":"OC(=O)C1=CC(Cl)=CC=C1","spectrum_id":"CCMSLIB00000425129","spectrum_index":87},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00753-1078 3-Hexanone","exact_mass":100.089,"inchikey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":101.097,"smiles":"CCCC(=O)CC","spectrum_id":"CCMSLIB00000425130","spectrum_index":88},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11634-2495 Norspermidine","exact_mass":131.142,"inchikey":"OTBHHUPVCYLGQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.15,"smiles":"NCCCNCCCN","spectrum_id":"CCMSLIB00000425131","spectrum_index":89},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00857-1206 Pimelic acid","exact_mass":160.074,"inchikey":"WLJVNTCWHIRURA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"OC(=O)CCCCCC(O)=O","spectrum_id":"CCMSLIB00000425132","spectrum_index":90},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00672-928 Hexadecanedioic acid","exact_mass":286.214,"inchikey":"QQHJDPROMQRDLA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":285.207,"smiles":"OC(=O)CCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425133","spectrum_index":91},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00374-590 17-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-CEGNMAFCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425134","spectrum_index":92},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01413-1565 Citicoline","exact_mass":488.107,"inchikey":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":489.115,"smiles":"C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","spectrum_id":"CCMSLIB00000425135","spectrum_index":93},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00557-781 L-Alloisoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-UHNVWZDZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425136","spectrum_index":94},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00651-889 Decanoylcarnitine","exact_mass":315.241,"inchikey":"LZOSYCMHQXPBFU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":316.249,"smiles":"CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425138","spectrum_index":95},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00453-664 Delta-Hexanolactone","exact_mass":114.068,"inchikey":"RZTOWFMDBDPERY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CC1CCCC(=O)O1","spectrum_id":"CCMSLIB00000425140","spectrum_index":96},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01067-1414 N-Acetylaspartylglutamic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":305.098,"smiles":"CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425141","spectrum_index":97},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00181-288 L-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-LURJTMIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425142","spectrum_index":98},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00076-125 Dihydrouracil","exact_mass":114.043,"inchikey":"OIVLITBTBDPEFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.051,"smiles":"O=C1CCNC(=O)N1","spectrum_id":"CCMSLIB00000425143","spectrum_index":99},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04999-2432 Loperamide","exact_mass":476.223,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425144","spectrum_index":100},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02780-2128 Catechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-DZGCQCFKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":289.071,"smiles":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425147","spectrum_index":101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01336-1520 3,4-Dihydroxybenzeneacetic acid","exact_mass":168.042,"inchikey":"CFFZDZCDUFSOFZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"OC(=O)CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425148","spectrum_index":102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03418-2300 D-Tagatose","exact_mass":180.063,"inchikey":"BJHIKXHVCXFQLS-PQLUHFTBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000425149","spectrum_index":103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05807-2454 Gallic acid","exact_mass":170.022,"inchikey":"LNTHITQWFMADLM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.029,"smiles":"OC(=O)C1=CC(O)=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425150","spectrum_index":104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01078-1418 Mannose 6-phosphate","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-RWOPYEJCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425151","spectrum_index":105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00696-970 L-Methionine","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":150.059,"smiles":"CSCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425152","spectrum_index":106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00610-829 CE(18:2(9Z,12Z))","exact_mass":648.585,"inchikey":"NAACPBBQTFFYQB-LJAITQKLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":649.592,"smiles":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1","spectrum_id":"CCMSLIB00000425153","spectrum_index":107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01488-1604 Nicotinic acid","exact_mass":123.032,"inchikey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":124.04,"smiles":"OC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000425154","spectrum_index":108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00875-1236 Trigonelline","exact_mass":137.048,"inchikey":"WWNNZCOKKKDOPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"C[N+]1=CC(=CC=C1)C([O-])=O","spectrum_id":"CCMSLIB00000425155","spectrum_index":109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04230-2378 Pyrrole-2-carboxylic acid","exact_mass":111.032,"inchikey":"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.04,"smiles":"OC(=O)C1=CC=CN1","spectrum_id":"CCMSLIB00000425156","spectrum_index":110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00288-487 Uridine 5'-monophosphate","exact_mass":324.036,"inchikey":"DJJCXFVJDGTHFX-XVFCMESISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":325.044,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000425157","spectrum_index":111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03911-2351 3-Aminoisobutanoic acid","exact_mass":103.063,"inchikey":"QCHPKSFMDHPSNR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC(CN)C(O)=O","spectrum_id":"CCMSLIB00000425158","spectrum_index":112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01348-1530 SM(d18:1/18:0)","exact_mass":731.607,"inchikey":"LKQLRGMMMAHREN-YJFXYUILSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":732.615,"smiles":"CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\\C=C\\CCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000425159","spectrum_index":113},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00039-67 Butyric acid","exact_mass":88.0524,"inchikey":"FERIUCNNQQJTOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":87.0446,"smiles":"CCCC(O)=O","spectrum_id":"CCMSLIB00000425161","spectrum_index":114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01264-1497 Dehydroascorbic acid","exact_mass":174.016,"inchikey":"SBJKKFFYIZUCET-DUZGATOHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"[H][C@@]1(OC(=O)C(=O)C1=O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425162","spectrum_index":115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01538-1636 3-Pyridylacetic acid","exact_mass":137.048,"inchikey":"WGNUNYPERJMVRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"OC(=O)CC1=CN=CC=C1","spectrum_id":"CCMSLIB00000425163","spectrum_index":116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01423-1572 Coenzyme A","exact_mass":767.115,"inchikey":"RGJOEKWQDUBAIZ-DRCCLKDXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":768.123,"smiles":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS","spectrum_id":"CCMSLIB00000425164","spectrum_index":117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60125-2077 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425165","spectrum_index":118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00631-862 Deoxycholic acid glycine conjugate","exact_mass":449.314,"inchikey":"WVULKSPCQVQLCU-ZMBDPXIHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":450.322,"smiles":"[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2","spectrum_id":"CCMSLIB00000425167","spectrum_index":119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00953-1345 Suberylglycine","exact_mass":231.111,"inchikey":"HXATVKDSYDWTCX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.118,"smiles":"OC(=O)CCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425168","spectrum_index":120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02210-2033 2-Phenylglycine","exact_mass":151.063,"inchikey":"ZGUNAGUHMKGQNY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"NC(C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425169","spectrum_index":121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00098-155 D-Xylose","exact_mass":150.053,"inchikey":"SRBFZHDQGSBBOR-IOVATXLUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"O[C@@H]1COC(O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425170","spectrum_index":122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00347-560 16b-Hydroxyestradiol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZMSHIADSSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425171","spectrum_index":123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00121-176 Folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":442.147,"smiles":"NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1","spectrum_id":"CCMSLIB00000425172","spectrum_index":124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00930-1324 trans-Cinnamic acid","exact_mass":148.052,"inchikey":"WBYWAXJHAXSJNI-VOTSOKGWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.06,"smiles":"OC(=O)\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425173","spectrum_index":125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02902-2157 Delta-Tocopherol","exact_mass":402.35,"inchikey":"GZIFEOYASATJEH-VHFRWLAGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":403.358,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2","spectrum_id":"CCMSLIB00000425174","spectrum_index":126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01885-1783 3-Chlorotyrosine","exact_mass":215.035,"inchikey":"ACWBBAGYTKWBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":216.043,"smiles":"NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425175","spectrum_index":127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00678-939 Isovalerylglycine","exact_mass":159.09,"inchikey":"ZRQXMKMBBMNNQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CC(C)CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425176","spectrum_index":128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00896-1265 Taurodeoxycholic acid","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-VAYUFCLWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":500.305,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000425177","spectrum_index":129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00403-613 2-Hydroxyadenine","exact_mass":151.049,"inchikey":"DRAVOWXCEBXPTN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.057,"smiles":"NC1=NC(O)=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425178","spectrum_index":130},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00714-998 Hippuric acid","exact_mass":179.058,"inchikey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":178.05,"smiles":"OC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425181","spectrum_index":131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04437-2386 Diethanolamine","exact_mass":105.079,"inchikey":"ZBCBWPMODOFKDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.087,"smiles":"OCCNCCO","spectrum_id":"CCMSLIB00000425182","spectrum_index":132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00010-15 2-Methoxyestrone","exact_mass":300.173,"inchikey":"WHEUWNKSCXYKBU-QPWUGHHJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.18,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000425184","spectrum_index":133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00621-841 D-Ribulose","exact_mass":150.053,"inchikey":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@@H](O)[C@@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000425185","spectrum_index":134},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00956-1356 Tartaric acid","exact_mass":150.016,"inchikey":"FEWJPZIEWOKRBE-JCYAYHJZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":149.009,"smiles":"O[C@H]([C@@H](O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425186","spectrum_index":135},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00407-619 2-Hydroxy-3-methylbutyric acid","exact_mass":118.063,"inchikey":"NGEWQZIDQIYUNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.055,"smiles":"CC(C)C(O)C(O)=O","spectrum_id":"CCMSLIB00000425188","spectrum_index":136},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60083-359 Palmitic acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":255.232,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425189","spectrum_index":137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00786-1124 Oxypurinol","exact_mass":152.033,"inchikey":"HXNFUBHNUDHIGC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(C=NN2)C(=O)N1","spectrum_id":"CCMSLIB00000425190","spectrum_index":138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01254-1484 Glucosamine 6-phosphate","exact_mass":259.046,"inchikey":"XHMJOUIAFHJHBW-UKFBFLRUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.054,"smiles":"N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425191","spectrum_index":139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00871-1226 5alpha-Cholestanone","exact_mass":386.355,"inchikey":"PESKGJQREUXSRR-UXIWKSIVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":387.363,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000425192","spectrum_index":140},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00750-1071 3-Hydroxymandelic acid","exact_mass":168.042,"inchikey":"OLSDAJRAVOVKLG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":167.034,"smiles":"OC(C(O)=O)C1=CC(O)=CC=C1","spectrum_id":"CCMSLIB00000425193","spectrum_index":141},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00784-1119 Azelaic acid","exact_mass":188.105,"inchikey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":187.097,"smiles":"OC(=O)CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425194","spectrum_index":142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01973-1918 9-Methyluric acid","exact_mass":182.044,"inchikey":"XJEJWDFDVPDMAS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.052,"smiles":"CN1C(=O)NC2=C1NC(=O)NC2=O","spectrum_id":"CCMSLIB00000425196","spectrum_index":143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00292-497 Xanthine","exact_mass":152.033,"inchikey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(NC=N2)C(=O)N1","spectrum_id":"CCMSLIB00000425197","spectrum_index":144},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00220-360 Palmitic acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":255.232,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425198","spectrum_index":145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01273-1502 Guanosine triphosphate","exact_mass":522.991,"inchikey":"XKMLYUALXHKNFT-UUOKFMHZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":523.998,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425199","spectrum_index":146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00719-1009 L-Homoserine","exact_mass":119.058,"inchikey":"UKAUYVFTDYCKQA-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"N[C@@H](CCO)C(O)=O","spectrum_id":"CCMSLIB00000425200","spectrum_index":147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00906-1293 Trimethylamine","exact_mass":59.0735,"inchikey":"GETQZCLCWQTVFV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":60.0813,"smiles":"CN(C)C","spectrum_id":"CCMSLIB00000425202","spectrum_index":148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00670-921 Homo-L-arginine","exact_mass":188.127,"inchikey":"QUOGESRFPZDMMT-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.135,"smiles":"N[C@@H](CCCCNC(N)=N)C(O)=O","spectrum_id":"CCMSLIB00000425203","spectrum_index":149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01886-1786 3-Methylxanthine","exact_mass":166.049,"inchikey":"GMSNIKWWOQHZGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.057,"smiles":"CN1C2=C(NC=N2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000425204","spectrum_index":150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01310-1512 D-Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"C[C@@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425205","spectrum_index":151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00125-186 Glutathione","exact_mass":307.084,"inchikey":"RWSXRVCMGQZWBV-WDSKDSINSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.092,"smiles":"N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425206","spectrum_index":152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01867-1752 4-Aminohippuric acid","exact_mass":194.069,"inchikey":"HSMNQINEKMPTIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.077,"smiles":"NC1=CC=C(C=C1)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425207","spectrum_index":153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00257-446 Thiosulfate","exact_mass":111.929,"inchikey":"DHCDFWKWKRSZHF-UHFFFAOYSA-L","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.937,"smiles":"[O-]S([S-])(=O)=O","spectrum_id":"CCMSLIB00000425208","spectrum_index":154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00847-1193 Pelargonic acid","exact_mass":158.131,"inchikey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425209","spectrum_index":155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00873-1232 4-Methylcatechol","exact_mass":124.052,"inchikey":"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":125.06,"smiles":"CC1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425210","spectrum_index":156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03099-2194 1-Methyluric acid","exact_mass":182.044,"inchikey":"QFDRTQONISXGJA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.052,"smiles":"CN1C(=O)NC2=C(NC(=O)N2)C1=O","spectrum_id":"CCMSLIB00000425211","spectrum_index":157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00222-366 L-Palmitoylcarnitine","exact_mass":399.335,"inchikey":"XOMRRQXKHMYMOC-OAQYLSRUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":400.343,"smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425212","spectrum_index":158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01849-1708 Propranolol","exact_mass":259.157,"inchikey":"AQHHHDLHHXJYJD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.165,"smiles":"CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425213","spectrum_index":159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03320-2242 Indole-3-carboxylic acid","exact_mass":161.048,"inchikey":"KMAKOBLIOCQGJP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.055,"smiles":"OC(=O)C1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425214","spectrum_index":160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00299-508 Xanthosine","exact_mass":284.076,"inchikey":"UBORTCNDUKBEOP-UUOKFMHZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":285.083,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O","spectrum_id":"CCMSLIB00000425215","spectrum_index":161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02072-1983 4-Methoxyphenylacetic acid","exact_mass":166.063,"inchikey":"NRPFNQUDKRYCNX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"COC1=CC=C(CC(O)=O)C=C1","spectrum_id":"CCMSLIB00000425216","spectrum_index":162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00730-1027 Isobutyrylglycine","exact_mass":145.074,"inchikey":"DCICDMMXFIELDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CC(C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425217","spectrum_index":163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02362-2083 2,4-Diaminobutyric acid","exact_mass":118.074,"inchikey":"OGNSCSPNOLGXSM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.082,"smiles":"NCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425218","spectrum_index":164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01864-1746 2-Ketohexanoic acid","exact_mass":130.063,"inchikey":"XNIHZNNZJHYHLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425219","spectrum_index":165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00943-1337 Threonic acid","exact_mass":136.037,"inchikey":"JPIJQSOTBSSVTP-GBXIJSLDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.045,"smiles":"OC[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425220","spectrum_index":166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00289-490 Uric acid","exact_mass":168.028,"inchikey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.036,"smiles":"O=C1NC2=C(N1)C(=O)NC(=O)N2","spectrum_id":"CCMSLIB00000425221","spectrum_index":167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01078-1420 Mannose 6-phosphate","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-RWOPYEJCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425223","spectrum_index":168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01149-1433 5-Aminolevulinic acid","exact_mass":131.058,"inchikey":"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"NCC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000425224","spectrum_index":169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00149-224 Ethanolamine","exact_mass":61.0528,"inchikey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":62.0606,"smiles":"NCCO","spectrum_id":"CCMSLIB00000425225","spectrum_index":170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00689-957 Isocaproic acid","exact_mass":116.084,"inchikey":"FGKJLKRYENPLQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.092,"smiles":"CC(C)CCC(O)=O","spectrum_id":"CCMSLIB00000425226","spectrum_index":171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00517-742 L-Arginine","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.12,"smiles":"N[C@@H](CCCN=C(N)N)C(O)=O","spectrum_id":"CCMSLIB00000425227","spectrum_index":172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06115-2474 Benzaldehyde","exact_mass":106.042,"inchikey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":107.05,"smiles":"O=CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425228","spectrum_index":173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00036-61 Taurocholic acid","exact_mass":515.292,"inchikey":"WBWWGRHZICKQGZ-BKXUXKPJSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":516.299,"smiles":"[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000425229","spectrum_index":174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01310-1511 D-Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"C[C@@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425230","spectrum_index":175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01389-1548 Melatonin","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":233.129,"smiles":"COC1=CC2=C(NC=C2CCNC(C)=O)C=C1","spectrum_id":"CCMSLIB00000425231","spectrum_index":176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03243-2220 Acetoin","exact_mass":88.0524,"inchikey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(O)C(C)=O","spectrum_id":"CCMSLIB00000425232","spectrum_index":177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00510-731 Aminoadipic acid","exact_mass":161.069,"inchikey":"OYIFNHCXNCRBQI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.077,"smiles":"NC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425233","spectrum_index":178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01906-1826 2-Aminoisobutyric acid","exact_mass":103.063,"inchikey":"FUOOLUPWFVMBKG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC(C)(N)C(O)=O","spectrum_id":"CCMSLIB00000425234","spectrum_index":179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00370-586 2-Amino-3-phosphonopropionic acid","exact_mass":169.014,"inchikey":"LBTABPSJONFLPO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.022,"smiles":"NC(CP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425235","spectrum_index":180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00473-689 6-Dimethylaminopurine","exact_mass":163.086,"inchikey":"BVIAOQMSVZHOJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.094,"smiles":"CN(C)C1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425237","spectrum_index":181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03349-2257 L-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)[C@@H]1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425238","spectrum_index":182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00975-1372 Trehalose","exact_mass":342.116,"inchikey":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425239","spectrum_index":183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01587-1661 Phenylglyoxylic acid","exact_mass":150.032,"inchikey":"FAQJJMHZNSSFSM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)C(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425240","spectrum_index":184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04472-2391 Eucalyptol","exact_mass":154.136,"inchikey":"WEEGYLXZBRQIMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC12CCC(CC1)C(C)(C)O2","spectrum_id":"CCMSLIB00000425241","spectrum_index":185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00582-811 3,5-Diiodothyronine","exact_mass":524.893,"inchikey":"ZHSOTLOTTDYIIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":525.901,"smiles":"NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000425242","spectrum_index":186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB12127-2507 (R)-2-Benzylsuccinate","exact_mass":208.074,"inchikey":"GTOFKXZQQDSVFH-VIFPVBQESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.081,"smiles":"OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425243","spectrum_index":187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03282-2227 1-Methylguanine","exact_mass":165.065,"inchikey":"RFLVMTUMFYRZCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.073,"smiles":"CN1C(N)=NC2=C(NC=N2)C1=O","spectrum_id":"CCMSLIB00000425244","spectrum_index":188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00590-814 Glutarylglycine","exact_mass":189.064,"inchikey":"NBLKTRLPZFCMJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"OC(=O)CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425245","spectrum_index":189},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00933-1328 Traumatic acid","exact_mass":228.136,"inchikey":"MAZWDMBCPDUFDJ-VQHVLOKHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":227.128,"smiles":"OC(=O)CCCCCCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000425246","spectrum_index":190},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01624-1663 2-Hydroxycaproic acid","exact_mass":132.079,"inchikey":"NYHNVHGFPZAZGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425247","spectrum_index":191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01186-1454 N1-Acetylspermine","exact_mass":244.226,"inchikey":"GUNURVWAJRRUAV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.234,"smiles":"CC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000425248","spectrum_index":192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01890-1796 Acetylcysteine","exact_mass":163.03,"inchikey":"PWKSKIMOESPYIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.038,"smiles":"CC(=O)N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000425249","spectrum_index":193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03449-2318 Beta-D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-FPRJBGLDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425250","spectrum_index":194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00318-533 3,4-Dihydroxyphenylglycol","exact_mass":170.058,"inchikey":"MTVWFVDWRVYDOR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.066,"smiles":"OCC(O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425251","spectrum_index":195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00186-294 Alpha-Lactose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-XLOQQCSPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425252","spectrum_index":196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02097-2003 4-Ethylbenzoic acid","exact_mass":150.068,"inchikey":"ZQVKTHRQIXSMGY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.076,"smiles":"CCC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425253","spectrum_index":197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00671-924 Indolelactic acid","exact_mass":205.074,"inchikey":"XGILAAMKEQUXLS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.082,"smiles":"OC(CC1=CNC2=C1C=CC=C2)C(O)=O","spectrum_id":"CCMSLIB00000425254","spectrum_index":198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03416-2292 D-Arginine","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-SCSAIBSYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.12,"smiles":"N[C@H](CCCNC(N)=N)C(O)=O","spectrum_id":"CCMSLIB00000425255","spectrum_index":199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03157-2208 Guanidinosuccinic acid","exact_mass":175.059,"inchikey":"VVHOUVWJCQOYGG-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.067,"smiles":"NC(=N)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425257","spectrum_index":200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02003-1938 Tetracosanoic acid","exact_mass":368.365,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":369.373,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425258","spectrum_index":201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00148-222 L-Glutamic acid","exact_mass":147.053,"inchikey":"WHUUTDBJXJRKMK-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"N[C@@H](CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425259","spectrum_index":202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00446-650 N-Alpha-acetyllysine","exact_mass":188.116,"inchikey":"VEYYWZRYIYDQJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NC(CCCCN)C(O)=O","spectrum_id":"CCMSLIB00000425260","spectrum_index":203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00875-1235 Trigonelline","exact_mass":137.048,"inchikey":"WWNNZCOKKKDOPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"C[N+]1=CC(=CC=C1)C([O-])=O","spectrum_id":"CCMSLIB00000425261","spectrum_index":204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01833-1687 Aminopterin","exact_mass":440.156,"inchikey":"TVZGACDUOSZQKY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":441.163,"smiles":"NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1","spectrum_id":"CCMSLIB00000425262","spectrum_index":205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00237-399 Propionic acid","exact_mass":74.0368,"inchikey":"XBDQKXXYIPTUBI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":75.0446,"smiles":"CCC(O)=O","spectrum_id":"CCMSLIB00000425263","spectrum_index":206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02825-2145 Theobromine","exact_mass":180.065,"inchikey":"YAPQBXQYLJRXSA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C=NC2=C1C(=O)NC(=O)N2C","spectrum_id":"CCMSLIB00000425264","spectrum_index":207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00926-1316 Pyridine","exact_mass":79.0422,"inchikey":"JUJWROOIHBZHMG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":80.05,"smiles":"C1=CC=NC=C1","spectrum_id":"CCMSLIB00000425265","spectrum_index":208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00392-599 2-Octenoic acid","exact_mass":142.099,"inchikey":"CWMPPVPFLSZGCY-SREVYHEPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.107,"smiles":"CCCCC\\C=C/C(O)=O","spectrum_id":"CCMSLIB00000425266","spectrum_index":209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00676-936 L-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-ZBHICJROSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425267","spectrum_index":210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11740-2498 Turanose","exact_mass":342.116,"inchikey":"RULSWEULPANCDV-PIXUTMIVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO","spectrum_id":"CCMSLIB00000425268","spectrum_index":211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01916-1832 Azythromycin","exact_mass":748.509,"inchikey":"MQTOSJVFKKJCRP-HHZDEWPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":749.516,"smiles":"CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O","spectrum_id":"CCMSLIB00000425269","spectrum_index":212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04992-2428 Benzocaine","exact_mass":165.079,"inchikey":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"CCOC(=O)C1=CC=C(N)C=C1","spectrum_id":"CCMSLIB00000425270","spectrum_index":213},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01874-1765 D-threo-Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-ZAFYKAAXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425271","spectrum_index":214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00749-1068 Mesaconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-NSCUHMNNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.034,"smiles":"C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425272","spectrum_index":215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03345-2255 Alpha-D-Glucose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-DVKNGEFBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425273","spectrum_index":216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04811-2402 2,4-Dichlorophenol","exact_mass":161.964,"inchikey":"HFZWRUODUSTPEG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.972,"smiles":"OC1=CC=C(Cl)C=C1Cl","spectrum_id":"CCMSLIB00000425274","spectrum_index":217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00229-384 Nicotinamide ribotide","exact_mass":334.057,"inchikey":"DAYLJWODMCOQEW-TURQNECASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":335.064,"smiles":"NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425275","spectrum_index":218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00921-1310 Cholestenone","exact_mass":384.339,"inchikey":"NYOXRYYXRWJDKP-GYKMGIIDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":385.347,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425276","spectrum_index":219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02078-1988 Cyanate","exact_mass":41.998,"inchikey":"XLJMAIOERFSOGZ-UHFFFAOYSA-M","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":43.0058,"smiles":"[O-]C#N","spectrum_id":"CCMSLIB00000425277","spectrum_index":220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00756-1088 L-Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-LLVKDONJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425278","spectrum_index":221},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00321-535 2-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"OTTXIFWBPRRYOG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":161.045,"smiles":"OC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425279","spectrum_index":222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00903-1285 Tetrahydrocortisone","exact_mass":364.225,"inchikey":"SYGWGHVTLUBCEM-SDYDLROXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":365.233,"smiles":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425280","spectrum_index":223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00788-1125 Orotidine","exact_mass":288.059,"inchikey":"FKCRAVPPBFWEJD-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.067,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(=O)NC(=O)C=C1C(O)=O","spectrum_id":"CCMSLIB00000425281","spectrum_index":224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00820-1168 Propyl alcohol","exact_mass":60.0575,"inchikey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CCCO","spectrum_id":"CCMSLIB00000425282","spectrum_index":225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00365-582 Epiandrosterone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-QRIARFFBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425283","spectrum_index":226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00908-1296 5alpha-Cholestanol","exact_mass":388.371,"inchikey":"QYIXCDOBOSTCEI-QCYZZNICSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":389.378,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000425284","spectrum_index":227},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00947-1344 Undecanoic acid","exact_mass":186.162,"inchikey":"ZDPHROOEEOARMN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":185.154,"smiles":"CCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425286","spectrum_index":228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03407-2288 Diacetyl","exact_mass":86.0368,"inchikey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":87.0446,"smiles":"CC(=O)C(C)=O","spectrum_id":"CCMSLIB00000425287","spectrum_index":229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00245-415 Porphobilinogen","exact_mass":226.095,"inchikey":"QSHWIQZFGQKFMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.103,"smiles":"NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1","spectrum_id":"CCMSLIB00000425289","spectrum_index":230},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00714-996 Hippuric acid","exact_mass":179.058,"inchikey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":178.05,"smiles":"OC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425290","spectrum_index":231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01107-1425 7-Methylguanosine","exact_mass":298.115,"inchikey":"OGHAROSJZRTIOK-KQYNXXCUSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.123,"smiles":"CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2","spectrum_id":"CCMSLIB00000425291","spectrum_index":232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03634-2336 Perillyl alcohol","exact_mass":152.12,"inchikey":"NDTYTMIUWGWIMO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.128,"smiles":"CC(=C)C1CCC(CO)=CC1","spectrum_id":"CCMSLIB00000425292","spectrum_index":233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00755-1084 Hydroxyphenyllactic acid","exact_mass":182.058,"inchikey":"JVGVDSSUAVXRDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425293","spectrum_index":234},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00622-843 Ethylmalonic acid","exact_mass":132.042,"inchikey":"UKFXDFUAPNAMPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.034,"smiles":"CCC(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425294","spectrum_index":235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01051-1403 Glyceraldehyde","exact_mass":90.0317,"inchikey":"MNQZXJOMYWMBOU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCC(O)C=O","spectrum_id":"CCMSLIB00000425295","spectrum_index":236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04230-2377 Pyrrole-2-carboxylic acid","exact_mass":111.032,"inchikey":"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.04,"smiles":"OC(=O)C1=CC=CN1","spectrum_id":"CCMSLIB00000425296","spectrum_index":237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02356-2078 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425297","spectrum_index":238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00798-1135 Oenanthic ether","exact_mass":158.131,"inchikey":"TVQGDYNRXLTQAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCC(=O)OCC","spectrum_id":"CCMSLIB00000425298","spectrum_index":239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00016-30 Deoxycorticosterone","exact_mass":330.219,"inchikey":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425299","spectrum_index":240},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00226-374 Orotic acid","exact_mass":156.017,"inchikey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":155.009,"smiles":"OC(=O)C1=CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425300","spectrum_index":241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03219-2212 Sedoheptulose","exact_mass":210.074,"inchikey":"HSNZZMHEPUFJNZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":211.082,"smiles":"OCC(O)C(O)C(O)C(O)C(=O)CO","spectrum_id":"CCMSLIB00000425301","spectrum_index":242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00995-1384 16-Dehydroprogesterone","exact_mass":312.209,"inchikey":"VRRHHTISESGZFN-RKFFNLMFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.217,"smiles":"[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425302","spectrum_index":243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00511-736 Capric acid","exact_mass":172.146,"inchikey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.154,"smiles":"CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425303","spectrum_index":244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01256-1489 Spermine","exact_mass":202.216,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":203.224,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000425304","spectrum_index":245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00791-1128 L-Octanoylcarnitine","exact_mass":287.21,"inchikey":"CXTATJFJDMJMIY-CYBMUJFWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":288.217,"smiles":"CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425305","spectrum_index":246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05005-2438 Tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.111,"smiles":"CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1","spectrum_id":"CCMSLIB00000425306","spectrum_index":247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02048-1970 m-Cresol","exact_mass":108.058,"inchikey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC(O)=CC=C1","spectrum_id":"CCMSLIB00000425307","spectrum_index":248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01565-1651 Phosphorylcholine","exact_mass":184.074,"inchikey":"YHHSONZFOIEMCP-UHFFFAOYSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.082,"smiles":"C[N+](C)(C)CCOP(O)(O)=O","spectrum_id":"CCMSLIB00000425308","spectrum_index":249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04461-2388 Benzamide","exact_mass":121.053,"inchikey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.061,"smiles":"NC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425310","spectrum_index":250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00174-274 L-Fucose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-DHVFOXMCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425311","spectrum_index":251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01904-1823 3-Nitrotyrosine","exact_mass":226.059,"inchikey":"FBTSQILOGYXGMD-LURJTMIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.067,"smiles":"N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O","spectrum_id":"CCMSLIB00000425312","spectrum_index":252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00593-819 PC(18:1(9Z)/18:1(9Z))","exact_mass":785.593,"inchikey":"SNKAWJBJQDLSFF-YEUCEMRASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.601,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC","spectrum_id":"CCMSLIB00000425313","spectrum_index":253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00232-388 Quinolinic acid","exact_mass":167.022,"inchikey":"GJAWHXHKYYXBSV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.03,"smiles":"OC(=O)C1=CC=CN=C1C(O)=O","spectrum_id":"CCMSLIB00000425314","spectrum_index":254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00393-602 3-Hexenedioic acid","exact_mass":144.042,"inchikey":"YHGNXQAFNHCBTK-OWOJBTEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)C\\C=C\\CC(O)=O","spectrum_id":"CCMSLIB00000425315","spectrum_index":255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01849-1709 Propranolol","exact_mass":259.157,"inchikey":"AQHHHDLHHXJYJD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.165,"smiles":"CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425316","spectrum_index":256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06088-2471 Scyllitol","exact_mass":180.063,"inchikey":"CDAISMWEOUEBRE-NIPYSYMMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425317","spectrum_index":257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00820-1169 Propyl alcohol","exact_mass":60.0575,"inchikey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CCCO","spectrum_id":"CCMSLIB00000425318","spectrum_index":258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00736-1046 Isobutyryl-L-carnitine","exact_mass":231.147,"inchikey":"LRCNOZRCYBNMEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.155,"smiles":"CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425319","spectrum_index":259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00169-270 D-Mannose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-QTVWNMPRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425320","spectrum_index":260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01868-1755 5-Methoxysalicylic acid","exact_mass":168.042,"inchikey":"IZZIWIAOVZOBLF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"COC1=CC(C(O)=O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425321","spectrum_index":261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00378-592 2-Methylbutyroylcarnitine","exact_mass":245.163,"inchikey":"IHCPDBBYTYJYIL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":246.171,"smiles":"CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425322","spectrum_index":262},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00543-763 Benzenebutanoic acid","exact_mass":164.084,"inchikey":"OBKXEAXTFZPCHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.076,"smiles":"OC(=O)CCCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425323","spectrum_index":263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00130-199 Homogentisic acid","exact_mass":168.042,"inchikey":"IGMNYECMUMZDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"OC(=O)CC1=C(O)C=CC(O)=C1","spectrum_id":"CCMSLIB00000425325","spectrum_index":264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00719-1008 L-Homoserine","exact_mass":119.058,"inchikey":"UKAUYVFTDYCKQA-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"N[C@@H](CCO)C(O)=O","spectrum_id":"CCMSLIB00000425326","spectrum_index":265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00528-746 4,5-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)C1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425327","spectrum_index":266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02001-1936 Dimethylmalonic acid","exact_mass":132.042,"inchikey":"OREAFAJWWJHCOT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(C)(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425328","spectrum_index":267},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00020-35 p-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425329","spectrum_index":268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01862-1742 2-Ethylacrylic acid","exact_mass":100.052,"inchikey":"WROUWQQRXUBECT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":101.06,"smiles":"CCC(=C)C(O)=O","spectrum_id":"CCMSLIB00000425330","spectrum_index":269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00731-1030 Cysteine-S-sulfate","exact_mass":200.977,"inchikey":"NOKPBJYHPHHWAN-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.984,"smiles":"N[C@@H](CSS(O)(=O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425331","spectrum_index":270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00272-476 Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"N[C@@H](COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425332","spectrum_index":271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00609-826 DL-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"NC(CC1=CC=C(O)C(O)=C1)C(O)=O","spectrum_id":"CCMSLIB00000425333","spectrum_index":272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00630-858 Cytosine","exact_mass":111.043,"inchikey":"OPTASPLRGRRNAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.051,"smiles":"NC1=CC=NC(=O)N1","spectrum_id":"CCMSLIB00000425334","spectrum_index":273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00177-284 L-Histidine","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":156.077,"smiles":"N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000425335","spectrum_index":274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03441-2310 Cinnamaldehyde","exact_mass":132.058,"inchikey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.065,"smiles":"O=C\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425336","spectrum_index":275},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00023-44 (S)-3-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"DBXBTMSZEOQQDU-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"C[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000425337","spectrum_index":276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00755-1083 Hydroxyphenyllactic acid","exact_mass":182.058,"inchikey":"JVGVDSSUAVXRDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425338","spectrum_index":277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00929-1322 L-Tryptophan","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":205.098,"smiles":"N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","spectrum_id":"CCMSLIB00000425339","spectrum_index":278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00345-556 3-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"YVOMYDHIQVMMTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"OC(CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425340","spectrum_index":279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00365-584 Epiandrosterone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-QRIARFFBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425341","spectrum_index":280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00259-453 Serotonin","exact_mass":176.095,"inchikey":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"NCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425342","spectrum_index":281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00895-1263 Acetylcholine","exact_mass":146.118,"inchikey":"OIPILFWXSMYKGL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.126,"smiles":"CC(=O)OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000425343","spectrum_index":282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00214-349 Ornithine","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.098,"smiles":"NCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425344","spectrum_index":283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01294-1506 2,3-Diphosphoglyceric acid","exact_mass":265.959,"inchikey":"XOHUEYCVLUUEJJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":266.967,"smiles":"OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000425345","spectrum_index":284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00687-953 L-Leucine","exact_mass":131.095,"inchikey":"ROHFNLRQFUQHCH-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC(C)C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425346","spectrum_index":285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02390-2092 3-Cresotinic acid","exact_mass":152.047,"inchikey":"WHSXTWFYRGOBGO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=C(O)C(=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425347","spectrum_index":286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03553-2329 Stachyose","exact_mass":666.222,"inchikey":"UQZIYBXSHAGNOE-XNSRJBNMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425348","spectrum_index":287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00079-129 Dihydrothymine","exact_mass":128.059,"inchikey":"NBAKTGXDIBVZOO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":129.066,"smiles":"CC1CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000425349","spectrum_index":288},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00119-172 Glyoxylic acid","exact_mass":74.0004,"inchikey":"HHLFWLYXYJOTON-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":72.9926,"smiles":"OC(=O)C=O","spectrum_id":"CCMSLIB00000425350","spectrum_index":289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00848-1197 Stearoylcarnitine","exact_mass":427.366,"inchikey":"FNPHNLNTJNMAEE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.374,"smiles":"CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425351","spectrum_index":290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05807-2455 Gallic acid","exact_mass":170.022,"inchikey":"LNTHITQWFMADLM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.029,"smiles":"OC(=O)C1=CC(O)=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425352","spectrum_index":291},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02670-2122 Naringenin","exact_mass":272.068,"inchikey":"FTVWIRXFELQLPI-ZDUSSCGKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":271.061,"smiles":"OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1","spectrum_id":"CCMSLIB00000425353","spectrum_index":292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00621-842 D-Ribulose","exact_mass":150.053,"inchikey":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@@H](O)[C@@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000425354","spectrum_index":293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00053-85 Androstenedione","exact_mass":286.193,"inchikey":"AEMFNILZOJDQLW-QAGGRKNESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.201,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425355","spectrum_index":294},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00888-1250 Undecanedioic acid","exact_mass":216.136,"inchikey":"LWBHHRRTOZQPDM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":215.128,"smiles":"OC(=O)CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425356","spectrum_index":295},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00872-1230 Tetradecanedioic acid","exact_mass":258.183,"inchikey":"HQHCYKULIHKCEB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":257.175,"smiles":"OC(=O)CCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425358","spectrum_index":296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04586-2397 Perillic acid","exact_mass":166.099,"inchikey":"CDSMSBUVCWHORP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.107,"smiles":"CC(=C)C1CCC(=CC1)C(O)=O","spectrum_id":"CCMSLIB00000425359","spectrum_index":297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03164-2209 Chlorogenic acid","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-JUHZACGLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.103,"smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000425360","spectrum_index":298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00182-291 L-Lysine","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.113,"smiles":"NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425361","spectrum_index":299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02368-2088 Nervonic acid","exact_mass":366.35,"inchikey":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":367.358,"smiles":"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425363","spectrum_index":300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00756-1086 L-Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-LLVKDONJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425364","spectrum_index":301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04586-2399 Perillic acid","exact_mass":166.099,"inchikey":"CDSMSBUVCWHORP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.107,"smiles":"CC(=C)C1CCC(=CC1)C(O)=O","spectrum_id":"CCMSLIB00000425365","spectrum_index":302},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00208-337 Oxoglutaric acid","exact_mass":146.022,"inchikey":"KPGXRSRHYNQIFN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.014,"smiles":"OC(=O)CCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425366","spectrum_index":303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01893-1806 Alpha-Tocopherol","exact_mass":430.381,"inchikey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":431.389,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C","spectrum_id":"CCMSLIB00000425367","spectrum_index":304},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01151-1437 Allose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-HOWGCPQDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.056,"smiles":"[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","spectrum_id":"CCMSLIB00000425368","spectrum_index":305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01924-1854 Atenolol","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":267.171,"smiles":"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1","spectrum_id":"CCMSLIB00000425369","spectrum_index":306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00364-580 3a,6a,7b-Trihydroxy-5b-cholanoic acid","exact_mass":408.288,"inchikey":"DKPMWHFRUGMUKF-NTPBNISXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":409.295,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425370","spectrum_index":307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01273-1501 Guanosine triphosphate","exact_mass":522.991,"inchikey":"XKMLYUALXHKNFT-UUOKFMHZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":523.998,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425371","spectrum_index":308},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00782-1115 Octadecanedioic acid","exact_mass":314.246,"inchikey":"BNJOQKFENDDGSC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":313.238,"smiles":"OC(=O)CCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425372","spectrum_index":309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02039-1960 2-Pyrrolidinone","exact_mass":85.0528,"inchikey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":86.0606,"smiles":"O=C1CCCN1","spectrum_id":"CCMSLIB00000425373","spectrum_index":310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00825-1173 3'-Sialyllactose","exact_mass":633.212,"inchikey":"OIZGSVFYNBZVIK-FHHHURIISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":634.219,"smiles":"[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425374","spectrum_index":311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00630-859 Cytosine","exact_mass":111.043,"inchikey":"OPTASPLRGRRNAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.051,"smiles":"NC1=CC=NC(=O)N1","spectrum_id":"CCMSLIB00000425375","spectrum_index":312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01065-1411 2-Hydroxyphenethylamine","exact_mass":137.084,"inchikey":"ULSIYEODSMZIPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCC(O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425376","spectrum_index":313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00825-1175 3'-Sialyllactose","exact_mass":633.212,"inchikey":"OIZGSVFYNBZVIK-FHHHURIISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":634.219,"smiles":"[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425377","spectrum_index":314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00022-41 3-Methoxytyramine","exact_mass":167.095,"inchikey":"DIVQKHQLANKJQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.102,"smiles":"COC1=C(O)C=CC(CCN)=C1","spectrum_id":"CCMSLIB00000425378","spectrum_index":315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01856-1725 Protocatechuic acid","exact_mass":154.027,"inchikey":"YQUVCSBJEUQKSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.034,"smiles":"OC(=O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425381","spectrum_index":316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00001-3 1-Methylhistidine","exact_mass":169.085,"inchikey":"BRMWTNUJHUMWMS-LURJTMIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC(C[C@H](N)C(O)=O)=C1","spectrum_id":"CCMSLIB00000425382","spectrum_index":317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00288-488 Uridine 5'-monophosphate","exact_mass":324.036,"inchikey":"DJJCXFVJDGTHFX-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":325.044,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000425383","spectrum_index":318},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00254-440 Succinic acid","exact_mass":118.027,"inchikey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.019,"smiles":"OC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000425384","spectrum_index":319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01893-1804 Alpha-Tocopherol","exact_mass":430.381,"inchikey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":431.389,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C","spectrum_id":"CCMSLIB00000425385","spectrum_index":320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01873-1762 Isobutyric acid","exact_mass":88.0524,"inchikey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(C)C(O)=O","spectrum_id":"CCMSLIB00000425386","spectrum_index":321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00145-220 Estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.17,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425388","spectrum_index":322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00590-815 Glutarylglycine","exact_mass":189.064,"inchikey":"NBLKTRLPZFCMJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"OC(=O)CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425389","spectrum_index":323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00870-1225 Histamine","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CNC=N1","spectrum_id":"CCMSLIB00000425390","spectrum_index":324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01397-1554 Guanosine monophosphate","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UUOKFMHZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":364.066,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425391","spectrum_index":325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03366-2271 Propanal","exact_mass":58.0419,"inchikey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CCC=O","spectrum_id":"CCMSLIB00000425392","spectrum_index":326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00232-390 Quinolinic acid","exact_mass":167.022,"inchikey":"GJAWHXHKYYXBSV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.03,"smiles":"OC(=O)C1=CC=CN=C1C(O)=O","spectrum_id":"CCMSLIB00000425393","spectrum_index":327},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00329-542 2-Phenylbutyric acid","exact_mass":164.084,"inchikey":"OFJWFSNDPCAWDK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.076,"smiles":"CCC(C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425394","spectrum_index":328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00808-1155 N-Butyrylglycine","exact_mass":145.074,"inchikey":"WPSSBBPLVMTKRN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425395","spectrum_index":329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60125-2078 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425396","spectrum_index":330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02404-2103 Alpha-Hydroxyhippuric acid","exact_mass":195.053,"inchikey":"GCWCVCCEIQXUQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":196.061,"smiles":"OC(NC(=O)C1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425397","spectrum_index":331},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00115-165 Glycolic acid","exact_mass":76.016,"inchikey":"AEMRFAOFKBGASW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":75.0082,"smiles":"OCC(O)=O","spectrum_id":"CCMSLIB00000425398","spectrum_index":332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01645-1669 L-Norleucine","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425399","spectrum_index":333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05843-2460 Allyl isothiocyanate","exact_mass":99.0143,"inchikey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":100.022,"smiles":"C=CCN=C=S","spectrum_id":"CCMSLIB00000425400","spectrum_index":334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00259-451 Serotonin","exact_mass":176.095,"inchikey":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"NCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425402","spectrum_index":335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00721-1014 Glycylproline","exact_mass":172.085,"inchikey":"KZNQNBZMBZJQJO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.093,"smiles":"NCC(=O)N1CCCC1C(O)=O","spectrum_id":"CCMSLIB00000425403","spectrum_index":336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00370-587 2-Amino-3-phosphonopropionic acid","exact_mass":169.014,"inchikey":"LBTABPSJONFLPO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.022,"smiles":"NC(CP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425404","spectrum_index":337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00156-239 L-Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":135.029,"smiles":"O[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425405","spectrum_index":338},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60083-360 Palmitic acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":255.232,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425406","spectrum_index":339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00766-1105 N-Acetyl-L-alanine","exact_mass":131.058,"inchikey":"KTHDTJVBEPMMGL-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"C[C@H](NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000425407","spectrum_index":340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01988-1931 4-Hydroxycyclohexylcarboxylic acid","exact_mass":144.079,"inchikey":"HCFRWBBJISAZNK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":145.086,"smiles":"OC1CCC(CC1)C(O)=O","spectrum_id":"CCMSLIB00000425408","spectrum_index":341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00863-1218 Isopropyl alcohol","exact_mass":60.0575,"inchikey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CC(C)O","spectrum_id":"CCMSLIB00000425409","spectrum_index":342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00736-1044 Isobutyryl-L-carnitine","exact_mass":231.147,"inchikey":"LRCNOZRCYBNMEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.155,"smiles":"CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425410","spectrum_index":343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00097-151 Choline","exact_mass":104.108,"inchikey":"OEYIOHPDSNJKLS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":105.115,"smiles":"C[N+](C)(C)CCO","spectrum_id":"CCMSLIB00000425413","spectrum_index":344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00904-1286 Citrulline","exact_mass":175.096,"inchikey":"RHGKLRLOHDJJDR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.104,"smiles":"N[C@@H](CCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425414","spectrum_index":345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00781-1112 N-Acetylgalactosamine 4-sulphate","exact_mass":301.047,"inchikey":"WHCJUIFHMJFEFZ-UIAUGNHASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.055,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O","spectrum_id":"CCMSLIB00000425416","spectrum_index":346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03406-2285 D-Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.05,"smiles":"N[C@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000425418","spectrum_index":347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00991-1381 DL-2-Aminooctanoic acid","exact_mass":159.126,"inchikey":"AKVBCGQVQXPRLD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.134,"smiles":"CCCCCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425419","spectrum_index":348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01861-1739 3-Methylhistamine","exact_mass":125.095,"inchikey":"CPAGZVLINCPJEH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC=C1CCN","spectrum_id":"CCMSLIB00000425420","spectrum_index":349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01866-1747 3,4-Dihydroxymandelic acid","exact_mass":184.037,"inchikey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.045,"smiles":"OC(C(O)=O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425421","spectrum_index":350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00930-1325 trans-Cinnamic acid","exact_mass":148.052,"inchikey":"WBYWAXJHAXSJNI-VOTSOKGWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.06,"smiles":"OC(=O)\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425422","spectrum_index":351},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00653-892 Cholesterol sulfate","exact_mass":466.312,"inchikey":"BHYOQNUELFTYRT-DPAQBDIFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":465.304,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000425423","spectrum_index":352},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01895-1810 Salicylic acid","exact_mass":138.032,"inchikey":"YGSDEFSMJLZEOE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":137.024,"smiles":"OC(=O)C1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425424","spectrum_index":353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00168-268 L-Asparagine","exact_mass":132.053,"inchikey":"DCXYFEDJOCDNAF-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"N[C@@H](CC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425425","spectrum_index":354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01046-1397 Cotinine","exact_mass":176.095,"inchikey":"UIKROCXWUNQSPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"CN1C(CCC1=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000425427","spectrum_index":355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00472-688 5-Hydroxy-L-tryptophan","exact_mass":220.085,"inchikey":"LDCYZAJDBXYCGN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":221.093,"smiles":"NC(CC1=CNC2=C1C=C(O)C=C2)C(O)=O","spectrum_id":"CCMSLIB00000425429","spectrum_index":356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00240-406 Sulfite","exact_mass":79.9568,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-L","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":80.9646,"smiles":"[O-]S([O-])=O","spectrum_id":"CCMSLIB00000425430","spectrum_index":357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00803-1146 Beta-N-Acetylglucosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-FMDGEEDCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425431","spectrum_index":358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00927-1320 Valerylglycine","exact_mass":159.09,"inchikey":"NYZBWOSRZJKQAI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425433","spectrum_index":359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00479-697 3-Methylhistidine","exact_mass":169.085,"inchikey":"JDHILDINMRGULE-LURJTMIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC=C1C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425436","spectrum_index":360},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00190-303 L-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425437","spectrum_index":361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01460-1587 Diethylthiophosphate","exact_mass":170.017,"inchikey":"PKUWKAXTAVNIJR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.024,"smiles":"CCOP(O)(=S)OCC","spectrum_id":"CCMSLIB00000425438","spectrum_index":362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02835-2148 Danazol","exact_mass":337.204,"inchikey":"POZRVZJJTULAOH-LHZXLZLDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":338.212,"smiles":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3","spectrum_id":"CCMSLIB00000425439","spectrum_index":363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00056-92 Beta-Alanine","exact_mass":89.0477,"inchikey":"UCMIRNVEIXFBKS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"NCCC(O)=O","spectrum_id":"CCMSLIB00000425440","spectrum_index":364},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00008-10 2-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"AFENDNXGAFYKQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425441","spectrum_index":365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00895-1264 Acetylcholine","exact_mass":146.118,"inchikey":"OIPILFWXSMYKGL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.126,"smiles":"CC(=O)OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000425442","spectrum_index":366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00300-511 Uracil","exact_mass":112.027,"inchikey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.035,"smiles":"O=C1NC=CC(=O)N1","spectrum_id":"CCMSLIB00000425443","spectrum_index":367},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00682-945 Indoxyl sulfate","exact_mass":213.01,"inchikey":"BXFFHSIDQOFMLE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":212.002,"smiles":"OS(=O)(=O)OC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425444","spectrum_index":368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00894-1260 Vinylacetylglycine","exact_mass":143.058,"inchikey":"UKISAGFGRDHYFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":144.066,"smiles":"OC(=O)CNC(=O)CC=C","spectrum_id":"CCMSLIB00000425445","spectrum_index":369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02329-2062 Oxalic acid","exact_mass":89.9953,"inchikey":"MUBZPKHOEPUJKR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0031,"smiles":"OC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425446","spectrum_index":370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00205-330 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425447","spectrum_index":371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00528-748 4,5-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)C1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425448","spectrum_index":372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01878-1774 Thymol","exact_mass":150.104,"inchikey":"MGSRCZKZVOBKFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(C)C1=C(O)C=C(C)C=C1","spectrum_id":"CCMSLIB00000425449","spectrum_index":373},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00792-1131 Sebacic acid","exact_mass":202.121,"inchikey":"CXMXRPHRNRROMY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":201.113,"smiles":"OC(=O)CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425450","spectrum_index":374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03315-2241 Cyclohexanone","exact_mass":98.0732,"inchikey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":99.081,"smiles":"O=C1CCCCC1","spectrum_id":"CCMSLIB00000425451","spectrum_index":375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01138-1432 N-Acetylglutamic acid","exact_mass":189.064,"inchikey":"RFMMMVDNIPUKGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"CC(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425452","spectrum_index":376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00791-1126 L-Octanoylcarnitine","exact_mass":287.21,"inchikey":"CXTATJFJDMJMIY-CYBMUJFWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":288.217,"smiles":"CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425453","spectrum_index":377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01926-1858 17a-Ethynylestradiol","exact_mass":296.178,"inchikey":"BFPYWIDHMRZLRN-SLHNCBLASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.185,"smiles":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","spectrum_id":"CCMSLIB00000425454","spectrum_index":378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00227-378 Mevalonic acid","exact_mass":148.074,"inchikey":"KJTLQQUUPVSXIM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.081,"smiles":"CC(O)(CCO)CC(O)=O","spectrum_id":"CCMSLIB00000425455","spectrum_index":379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00267-464 Pyroglutamic acid","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)[C@@H]1CCC(=O)N1","spectrum_id":"CCMSLIB00000425456","spectrum_index":380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02212-2034 Arachidic acid","exact_mass":312.303,"inchikey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.311,"smiles":"CCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425457","spectrum_index":381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00446-652 N-Alpha-acetyllysine","exact_mass":188.116,"inchikey":"VEYYWZRYIYDQJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NC(CCCCN)C(O)=O","spectrum_id":"CCMSLIB00000425458","spectrum_index":382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01248-1482 FAD","exact_mass":785.157,"inchikey":"VWWQXMAJTJZDQX-UYBVJOGSSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.165,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","spectrum_id":"CCMSLIB00000425459","spectrum_index":383},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00176-282 Maleic acid","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-UPHRSURJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":115.003,"smiles":"OC(=O)\\C=C/C(O)=O","spectrum_id":"CCMSLIB00000425460","spectrum_index":384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01881-1781 Propylene glycol","exact_mass":76.0524,"inchikey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":77.0603,"smiles":"CC(O)CO","spectrum_id":"CCMSLIB00000425461","spectrum_index":385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00010-14 2-Methoxyestrone","exact_mass":300.173,"inchikey":"WHEUWNKSCXYKBU-QPWUGHHJSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.18,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000425462","spectrum_index":386},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00484-702 Vanillic acid","exact_mass":168.042,"inchikey":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":167.034,"smiles":"COC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000425463","spectrum_index":387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00990-1378 Acetaldehyde","exact_mass":44.0262,"inchikey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":45.034,"smiles":"CC=O","spectrum_id":"CCMSLIB00000425464","spectrum_index":388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00076-124 Dihydrouracil","exact_mass":114.043,"inchikey":"OIVLITBTBDPEFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.051,"smiles":"O=C1CCNC(=O)N1","spectrum_id":"CCMSLIB00000425465","spectrum_index":389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00082-132 Cytidine triphosphate","exact_mass":482.984,"inchikey":"PCDQPRRSZKQHHS-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":483.992,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425466","spectrum_index":390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00725-1018 4-Hydroxyproline","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"O[C@H]1CN[C@@H](C1)C(O)=O","spectrum_id":"CCMSLIB00000425467","spectrum_index":391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01938-1891 Lisinopril","exact_mass":405.226,"inchikey":"RLAWWYSOJDYHDC-BZSNNMDCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":406.234,"smiles":"NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","spectrum_id":"CCMSLIB00000425468","spectrum_index":392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00847-1195 Pelargonic acid","exact_mass":158.131,"inchikey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425469","spectrum_index":393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00821-1170 Phenylacetylglycine","exact_mass":193.074,"inchikey":"UTYVDVLMYQPLQB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":194.082,"smiles":"OC(=O)CNC(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425470","spectrum_index":394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00490-707 Etiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-BNSUEQOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425471","spectrum_index":395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02107-2005 Phthalic acid","exact_mass":166.027,"inchikey":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.034,"smiles":"OC(=O)C1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000425472","spectrum_index":396},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00933-1329 Traumatic acid","exact_mass":228.136,"inchikey":"MAZWDMBCPDUFDJ-VQHVLOKHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":227.128,"smiles":"OC(=O)CCCCCCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000425473","spectrum_index":397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03361-2266 Pyrimidine","exact_mass":80.0374,"inchikey":"CZPWVGJYEJSRLH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":81.0453,"smiles":"C1=CN=CN=C1","spectrum_id":"CCMSLIB00000425474","spectrum_index":398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06483-2489 D-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425475","spectrum_index":399},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00634-864 Citraconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-IHWYPQMZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425476","spectrum_index":400},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00617-832 2-Furoic acid","exact_mass":112.016,"inchikey":"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":111.008,"smiles":"OC(=O)C1=CC=CO1","spectrum_id":"CCMSLIB00000425477","spectrum_index":401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05843-2462 Allyl isothiocyanate","exact_mass":99.0143,"inchikey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":100.022,"smiles":"C=CCN=C=S","spectrum_id":"CCMSLIB00000425478","spectrum_index":402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00635-869 Succinylacetone","exact_mass":158.058,"inchikey":"WYEPBHZLDUPIOD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.066,"smiles":"CC(=O)CC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000425479","spectrum_index":403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00908-1295 5alpha-Cholestanol","exact_mass":388.371,"inchikey":"QYIXCDOBOSTCEI-QCYZZNICSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":389.378,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000425480","spectrum_index":404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00121-175 Folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":442.147,"smiles":"NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1","spectrum_id":"CCMSLIB00000425481","spectrum_index":405},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03828-2344 D-Pantethine","exact_mass":554.244,"inchikey":"DJWYOLJPSHDSAL-ROUUACIJSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":553.237,"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO","spectrum_id":"CCMSLIB00000425482","spectrum_index":406},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00792-1130 Sebacic acid","exact_mass":202.121,"inchikey":"CXMXRPHRNRROMY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":201.113,"smiles":"OC(=O)CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425483","spectrum_index":407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01861-1738 3-Methylhistamine","exact_mass":125.095,"inchikey":"CPAGZVLINCPJEH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC=C1CCN","spectrum_id":"CCMSLIB00000425484","spectrum_index":408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02005-1942 Methionine sulfoxide","exact_mass":165.046,"inchikey":"QEFRNWWLZKMPFJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.054,"smiles":"CS(=O)CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425485","spectrum_index":409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05005-2437 Tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.111,"smiles":"CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1","spectrum_id":"CCMSLIB00000425486","spectrum_index":410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06219-2476 13-cis-Retinoic acid","exact_mass":300.209,"inchikey":"SHGAZHPCJJPHSC-XFYACQKRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.217,"smiles":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\\C(O)=O","spectrum_id":"CCMSLIB00000425487","spectrum_index":411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04461-2389 Benzamide","exact_mass":121.053,"inchikey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.061,"smiles":"NC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425488","spectrum_index":412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00453-662 Delta-Hexanolactone","exact_mass":114.068,"inchikey":"RZTOWFMDBDPERY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CC1CCCC(=O)O1","spectrum_id":"CCMSLIB00000425489","spectrum_index":413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01936-1885 Doxylamine","exact_mass":270.173,"inchikey":"HCFDWZZGGLSKEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.181,"smiles":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1","spectrum_id":"CCMSLIB00000425490","spectrum_index":414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00034-58 Adenine","exact_mass":135.054,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.062,"smiles":"NC1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425491","spectrum_index":415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03553-2330 Stachyose","exact_mass":666.222,"inchikey":"UQZIYBXSHAGNOE-XNSRJBNMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425492","spectrum_index":416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00455-666 Allocystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-ROLXFIACSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425493","spectrum_index":417},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00750-1073 3-Hydroxymandelic acid","exact_mass":168.042,"inchikey":"OLSDAJRAVOVKLG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":167.034,"smiles":"OC(C(O)=O)C1=CC(O)=CC=C1","spectrum_id":"CCMSLIB00000425494","spectrum_index":418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00699-974 1-Methylnicotinamide","exact_mass":137.071,"inchikey":"LDHMAVIPBRSVRG-UHFFFAOYSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.079,"smiles":"C[N+]1=CC=CC(=C1)C(N)=O","spectrum_id":"CCMSLIB00000425496","spectrum_index":419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01532-1628 Deoxyadenosine triphosphate","exact_mass":491.001,"inchikey":"SUYVUBYJARFZHO-RRKCRQDMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":492.009,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000425497","spectrum_index":420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04225-2373 2-Oxoarginine","exact_mass":173.08,"inchikey":"ARBHXJXXVVHMET-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.088,"smiles":"NC(N)=NCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425498","spectrum_index":421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03966-2353 Selenomethionine","exact_mass":196.995,"inchikey":"RJFAYQIBOAGBLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.003,"smiles":"C[Se]CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425499","spectrum_index":422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03290-2231 Gulonic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-KKQCNMDGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425500","spectrum_index":423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00301-515 Urocanic acid","exact_mass":138.043,"inchikey":"LOIYMIARKYCTBW-OWOJBTEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":139.051,"smiles":"OC(=O)\\C=C\\C1=CNC=N1","spectrum_id":"CCMSLIB00000425501","spectrum_index":424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02210-2032 2-Phenylglycine","exact_mass":151.063,"inchikey":"ZGUNAGUHMKGQNY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"NC(C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425502","spectrum_index":425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00370-585 2-Amino-3-phosphonopropionic acid","exact_mass":169.014,"inchikey":"LBTABPSJONFLPO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.022,"smiles":"NC(CP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425503","spectrum_index":426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00398-608 3-Oxoadipic acid","exact_mass":160.037,"inchikey":"RTGHRDFWYQHVFW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.045,"smiles":"OC(=O)CCC(=O)CC(O)=O","spectrum_id":"CCMSLIB00000425504","spectrum_index":427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02128-2015 2,4-Diamino-6-hydroxypyrimidine","exact_mass":126.054,"inchikey":"SWELIMKTDYHAOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.062,"smiles":"NC1=CC(=O)N=C(N)N1","spectrum_id":"CCMSLIB00000425505","spectrum_index":428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03070-2190 Shikimic acid","exact_mass":174.053,"inchikey":"JXOHGGNKMLTUBP-HSUXUTPPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.061,"smiles":"O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000425506","spectrum_index":429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00267-465 Pyroglutamic acid","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)[C@@H]1CCC(=O)N1","spectrum_id":"CCMSLIB00000425507","spectrum_index":430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00289-491 Uric acid","exact_mass":168.028,"inchikey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.036,"smiles":"O=C1NC2=C(N1)C(=O)NC(=O)N2","spectrum_id":"CCMSLIB00000425508","spectrum_index":431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00593-820 PC(18:1(9Z)/18:1(9Z))","exact_mass":785.593,"inchikey":"SNKAWJBJQDLSFF-YEUCEMRASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.601,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC","spectrum_id":"CCMSLIB00000425509","spectrum_index":432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01078-1419 Mannose 6-phosphate","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-RWOPYEJCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425510","spectrum_index":433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01542-1639 N-Acetyllactosamine","exact_mass":383.143,"inchikey":"KFEUJDWYNGMDBV-LODBTCKLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":384.151,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O","spectrum_id":"CCMSLIB00000425512","spectrum_index":434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02096-1999 3-Indolebutyric acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425513","spectrum_index":435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05794-2446 Quercetin","exact_mass":302.043,"inchikey":"REFJWTPEDVJJIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.05,"smiles":"OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1","spectrum_id":"CCMSLIB00000425514","spectrum_index":436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00718-1007 Isovaleric acid","exact_mass":102.068,"inchikey":"GWYFCOCPABKNJV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CC(C)CC(O)=O","spectrum_id":"CCMSLIB00000425515","spectrum_index":437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01900-1817 Ribonolactone","exact_mass":148.037,"inchikey":"CUOKHACJLGPRHD-BXXZVTAOSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.045,"smiles":"OC[C@H]1OC(=O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425516","spectrum_index":438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00832-1183 Capryloylglycine","exact_mass":201.136,"inchikey":"SAVLIIGUQOSOEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":202.144,"smiles":"CCCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425517","spectrum_index":439},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00707-991 4-Hydroxyphenylpyruvic acid","exact_mass":180.042,"inchikey":"KKADPXVIOXHVKN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.034,"smiles":"OC(=O)C(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425518","spectrum_index":440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00544-766 5-Hydroxymethyl-4-methyluracil","exact_mass":156.053,"inchikey":"XBAVGYMDOXCWQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.061,"smiles":"CC1=C(CO)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425519","spectrum_index":441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00158-247 L-Tyrosine","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425520","spectrum_index":442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01866-1748 3,4-Dihydroxymandelic acid","exact_mass":184.037,"inchikey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.045,"smiles":"OC(C(O)=O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425521","spectrum_index":443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00512-739 N-Acetyl-L-phenylalanine","exact_mass":207.09,"inchikey":"CBQJSKKFNMDLON-JTQLQIEISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425522","spectrum_index":444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00403-612 2-Hydroxyadenine","exact_mass":151.049,"inchikey":"DRAVOWXCEBXPTN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.057,"smiles":"NC1=NC(O)=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425524","spectrum_index":445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00345-555 3-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"YVOMYDHIQVMMTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"OC(CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425526","spectrum_index":446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00900-1277 Ergocalciferol","exact_mass":396.339,"inchikey":"MECHNRXZTMCUDQ-RKHKHRCZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C","spectrum_id":"CCMSLIB00000425527","spectrum_index":447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04987-2426 Alpha-Aspartyl-lysine","exact_mass":261.132,"inchikey":"OAMLVOVXNKILLQ-BQBZGAKWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":262.14,"smiles":"NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425529","spectrum_index":448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00852-1204 Beta-Sitosterol","exact_mass":414.386,"inchikey":"KZJWDPNRJALLNS-VJSFXXLFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":415.394,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","spectrum_id":"CCMSLIB00000425530","spectrum_index":449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00149-225 Ethanolamine","exact_mass":61.0528,"inchikey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":62.0606,"smiles":"NCCO","spectrum_id":"CCMSLIB00000425531","spectrum_index":450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00701-978 Hexanoylglycine","exact_mass":173.105,"inchikey":"UPCKIPHSXMXJOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.113,"smiles":"CCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425532","spectrum_index":451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00546-767 Epietiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-XRJZGPCZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425533","spectrum_index":452},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00008-12 2-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"AFENDNXGAFYKQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425534","spectrum_index":453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01202-1463 dCMP","exact_mass":307.057,"inchikey":"NCMVOABPESMRCP-SHYZEUOFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.065,"smiles":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000425535","spectrum_index":454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00651-888 Decanoylcarnitine","exact_mass":315.241,"inchikey":"LZOSYCMHQXPBFU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":316.249,"smiles":"CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425536","spectrum_index":455},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB61185-837 2-Pentendioate","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)CC=CC(O)=O","spectrum_id":"CCMSLIB00000425537","spectrum_index":456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00742-1054 Homocysteine","exact_mass":135.035,"inchikey":"FFFHZYDWPBMWHY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"NC(CCS)C(O)=O","spectrum_id":"CCMSLIB00000425538","spectrum_index":457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03364-2268 Quinone","exact_mass":108.021,"inchikey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.029,"smiles":"O=C1C=CC(=O)C=C1","spectrum_id":"CCMSLIB00000425540","spectrum_index":458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00870-1223 Histamine","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CNC=N1","spectrum_id":"CCMSLIB00000425541","spectrum_index":459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00548-770 TG(10:0/10:0/10:0)[iso]","exact_mass":554.455,"inchikey":"LADGBHLMCUINGV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":555.462,"smiles":"CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC","spectrum_id":"CCMSLIB00000425542","spectrum_index":460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00167-263 L-Threonine","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"C[C@@H](O)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425543","spectrum_index":461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01015-1387 N-Formyl-L-methionine","exact_mass":177.046,"inchikey":"PYUSHNKNPOHWEZ-RXMQYKEDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.054,"smiles":"CSCC[C@@H](NC=O)C(O)=O","spectrum_id":"CCMSLIB00000425544","spectrum_index":462},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01316-1516 6-Phosphogluconic acid","exact_mass":276.025,"inchikey":"BIRSGZKFKXLSJQ-SQOUGZDYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":275.017,"smiles":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425545","spectrum_index":463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02649-2120 Erythrose","exact_mass":120.042,"inchikey":"FMAORJIQYMIRHF-HERZVMAMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.05,"smiles":"O[C@@H]1COC(O)[C@@H]1O","spectrum_id":"CCMSLIB00000425546","spectrum_index":464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00303-516 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425547","spectrum_index":465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00679-942 Homocitrulline","exact_mass":189.111,"inchikey":"XIGSAGMEBXLVJJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.119,"smiles":"N[C@@H](CCCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425548","spectrum_index":466},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01311-1514 D-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425549","spectrum_index":467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01413-1566 Citicoline","exact_mass":488.107,"inchikey":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":489.115,"smiles":"C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","spectrum_id":"CCMSLIB00000425550","spectrum_index":468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00660-902 D-Fructose","exact_mass":180.063,"inchikey":"RFSUNEUAIZKAJO-ARQDHWQXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425551","spectrum_index":469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00089-140 Cytidine","exact_mass":243.086,"inchikey":"UHDGCWIWMRVCDJ-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":244.093,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425553","spectrum_index":470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06088-2470 Scyllitol","exact_mass":180.063,"inchikey":"CDAISMWEOUEBRE-NIPYSYMMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425554","spectrum_index":471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03156-2205 2,3-Butanediol","exact_mass":90.0681,"inchikey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0759,"smiles":"CC(O)C(C)O","spectrum_id":"CCMSLIB00000425555","spectrum_index":472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00953-1346 Suberylglycine","exact_mass":231.111,"inchikey":"HXATVKDSYDWTCX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.118,"smiles":"OC(=O)CCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425556","spectrum_index":473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02917-2160 D-Xylitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-NGQZWQHPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)C(O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425557","spectrum_index":474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00628-855 Epitestosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-KZYORJDKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425558","spectrum_index":475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00561-783 B-Carotene","exact_mass":536.438,"inchikey":"OENHQHLEOONYIE-JLTXGRSLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":537.446,"smiles":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000425559","spectrum_index":476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02362-2084 2,4-Diaminobutyric acid","exact_mass":118.074,"inchikey":"OGNSCSPNOLGXSM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.082,"smiles":"NCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425560","spectrum_index":477},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00482-699 Caprylic acid","exact_mass":144.115,"inchikey":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":143.107,"smiles":"CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425561","spectrum_index":478},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00663-906 Glucaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-LLEIAEIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425562","spectrum_index":479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01476-1596 3-Hydroxyanthranilic acid","exact_mass":153.043,"inchikey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=C(O)C=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000425563","spectrum_index":480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00468-681 Biopterin","exact_mass":237.086,"inchikey":"LHQIJBMDNUYRAM-DZSWIPIPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1","spectrum_id":"CCMSLIB00000425564","spectrum_index":481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01955-1910 3-Phenylbutyric acid","exact_mass":164.084,"inchikey":"ZZEWMYILWXCRHZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.092,"smiles":"CC(CC(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425565","spectrum_index":482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00694-964 L-2-Hydroxyglutaric acid","exact_mass":148.037,"inchikey":"HWXBTNAVRSUOJR-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.045,"smiles":"O[C@@H](CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425566","spectrum_index":483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00725-1019 4-Hydroxyproline","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"O[C@H]1CN[C@@H](C1)C(O)=O","spectrum_id":"CCMSLIB00000425567","spectrum_index":484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01197-1457 FADH","exact_mass":787.173,"inchikey":"YPZRHBJKEMOYQH-UYBVJOGSSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":788.181,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425568","spectrum_index":485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00512-737 N-Acetyl-L-phenylalanine","exact_mass":207.09,"inchikey":"CBQJSKKFNMDLON-JTQLQIEISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425569","spectrum_index":486},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00152-234 Gentisic acid","exact_mass":154.027,"inchikey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":153.019,"smiles":"OC(=O)C1=CC(O)=CC=C1O","spectrum_id":"CCMSLIB00000425570","spectrum_index":487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01248-1481 FAD","exact_mass":785.157,"inchikey":"VWWQXMAJTJZDQX-UYBVJOGSSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.165,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","spectrum_id":"CCMSLIB00000425571","spectrum_index":488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00696-969 L-Methionine","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":150.059,"smiles":"CSCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425572","spectrum_index":489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00240-408 Sulfite","exact_mass":79.9568,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-L","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":80.9646,"smiles":"[O-]S([O-])=O","spectrum_id":"CCMSLIB00000425573","spectrum_index":490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00210-340 Pantothenic acid","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":220.118,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000425574","spectrum_index":491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00965-1370 Hypotaurine","exact_mass":109.02,"inchikey":"VVIUBCNYACGLLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":110.028,"smiles":"NCCS(O)=O","spectrum_id":"CCMSLIB00000425575","spectrum_index":492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05785-2444 Indole-3-carbinol","exact_mass":147.068,"inchikey":"IVYPNXXAYMYVSP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.076,"smiles":"OCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425576","spectrum_index":493},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00440-642 3-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"FVMDYYGIDFPZAX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00000425578","spectrum_index":494},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00703-982 Mandelic acid","exact_mass":152.047,"inchikey":"IWYDHOAUDWTVEP-ZETCQYMHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"O[C@H](C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425579","spectrum_index":495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01370-1538 Diaminopimelic acid","exact_mass":190.095,"inchikey":"GMKMEZVLHJARHF-WHFBIAKZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.103,"smiles":"N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425580","spectrum_index":496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01015-1389 N-Formyl-L-methionine","exact_mass":177.046,"inchikey":"PYUSHNKNPOHWEZ-RXMQYKEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.054,"smiles":"CSCC[C@@H](NC=O)C(O)=O","spectrum_id":"CCMSLIB00000425582","spectrum_index":497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00491-712 3-Methyl-2-oxovaleric acid","exact_mass":130.063,"inchikey":"JVQYSWDUAOAHFM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(C)C(=O)C(O)=O","spectrum_id":"CCMSLIB00000425584","spectrum_index":498},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00711-994 Hydroxyoctanoic acid","exact_mass":160.11,"inchikey":"JKRDADVRIYVCCY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.102,"smiles":"CCCCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425585","spectrum_index":499},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00208-339 Oxoglutaric acid","exact_mass":146.022,"inchikey":"KPGXRSRHYNQIFN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.014,"smiles":"OC(=O)CCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425587","spectrum_index":500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00532-753 Acetylglycine","exact_mass":117.043,"inchikey":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.05,"smiles":"CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425588","spectrum_index":501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01858-1730 p-Cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425589","spectrum_index":502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00745-1059 Homocarnosine","exact_mass":240.122,"inchikey":"CCLQKVKJOGVQLU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000425590","spectrum_index":503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01857-1727 1,3-Dimethyluric acid","exact_mass":196.06,"inchikey":"OTSBKHHWSQYEHK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.067,"smiles":"CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000425591","spectrum_index":504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00343-553 2-Hydroxyestrone","exact_mass":286.157,"inchikey":"SWINWPBPEKHUOD-JPVZDGGYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.165,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000425592","spectrum_index":505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03966-2352 Selenomethionine","exact_mass":196.995,"inchikey":"RJFAYQIBOAGBLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.003,"smiles":"C[Se]CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000425593","spectrum_index":506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00143-217 D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-PHYPRBDBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425594","spectrum_index":507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01879-1778 Aspirin","exact_mass":180.042,"inchikey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"CC(=O)OC1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000425595","spectrum_index":508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00308-526 3b-Hydroxy-5-cholenoic acid","exact_mass":374.282,"inchikey":"HIAJCGFYHIANNA-QIZZZRFXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":375.29,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425596","spectrum_index":509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01406-1559 Niacinamide","exact_mass":122.048,"inchikey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.056,"smiles":"NC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000425597","spectrum_index":510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00345-557 3-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"YVOMYDHIQVMMTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"OC(CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425599","spectrum_index":511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00990-1379 Acetaldehyde","exact_mass":44.0262,"inchikey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":45.034,"smiles":"CC=O","spectrum_id":"CCMSLIB00000425600","spectrum_index":512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01645-1671 L-Norleucine","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425601","spectrum_index":513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00920-1307 11a-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"BFZHCUBIASXHPK-ODYOLWGQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425602","spectrum_index":514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00699-973 1-Methylnicotinamide","exact_mass":137.071,"inchikey":"LDHMAVIPBRSVRG-UHFFFAOYSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.079,"smiles":"C[N+]1=CC=CC(=C1)C(N)=O","spectrum_id":"CCMSLIB00000425603","spectrum_index":515},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00792-1129 Sebacic acid","exact_mass":202.121,"inchikey":"CXMXRPHRNRROMY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":201.113,"smiles":"OC(=O)CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425605","spectrum_index":516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00491-711 3-Methyl-2-oxovaleric acid","exact_mass":130.063,"inchikey":"JVQYSWDUAOAHFM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(C)C(=O)C(O)=O","spectrum_id":"CCMSLIB00000425606","spectrum_index":517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00092-143 Dimethylglycine","exact_mass":103.063,"inchikey":"FFDGPVCHZBVARC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CN(C)CC(O)=O","spectrum_id":"CCMSLIB00000425607","spectrum_index":518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00894-1259 Vinylacetylglycine","exact_mass":143.058,"inchikey":"UKISAGFGRDHYFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":144.066,"smiles":"OC(=O)CNC(=O)CC=C","spectrum_id":"CCMSLIB00000425608","spectrum_index":519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11751-2503 3-Methoxybenzenepropanoic acid","exact_mass":180.079,"inchikey":"BJJQJLOZWBZEGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.086,"smiles":"COC1=CC(CCC(O)=O)=CC=C1","spectrum_id":"CCMSLIB00000425609","spectrum_index":520},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02350-2075 Octadecanol","exact_mass":270.292,"inchikey":"GLDOVTGHNKAZLK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":269.284,"smiles":"CCCCCCCCCCCCCCCCCCO","spectrum_id":"CCMSLIB00000425610","spectrum_index":521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00897-1269 7-Methylguanine","exact_mass":165.065,"inchikey":"FZWGECJQACGGTI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.073,"smiles":"CN1C=NC2=C1C(=O)N=C(N)N2","spectrum_id":"CCMSLIB00000425611","spectrum_index":522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05801-2450 Kaempferol","exact_mass":286.048,"inchikey":"IYRMWMYZSQPJKC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.056,"smiles":"OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","spectrum_id":"CCMSLIB00000425612","spectrum_index":523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00123-181 Glycine","exact_mass":75.032,"inchikey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":76.0399,"smiles":"NCC(O)=O","spectrum_id":"CCMSLIB00000425613","spectrum_index":524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00510-732 Aminoadipic acid","exact_mass":161.069,"inchikey":"OYIFNHCXNCRBQI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.077,"smiles":"NC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425614","spectrum_index":525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00562-786 Creatinine","exact_mass":113.059,"inchikey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":114.067,"smiles":"CN1CC(=O)NC1=N","spectrum_id":"CCMSLIB00000425615","spectrum_index":526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00562-785 Creatinine","exact_mass":113.059,"inchikey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":114.067,"smiles":"CN1CC(=O)NC1=N","spectrum_id":"CCMSLIB00000425616","spectrum_index":527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01431-1576 Pyridoxamine","exact_mass":168.09,"inchikey":"NHZMQXZHNVQTQA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.098,"smiles":"CC1=C(O)C(CN)=C(CO)C=N1","spectrum_id":"CCMSLIB00000425617","spectrum_index":528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00079-131 Dihydrothymine","exact_mass":128.059,"inchikey":"NBAKTGXDIBVZOO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":129.066,"smiles":"CC1CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000425618","spectrum_index":529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00927-1319 Valerylglycine","exact_mass":159.09,"inchikey":"NYZBWOSRZJKQAI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425619","spectrum_index":530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00159-249 L-Phenylalanine","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425620","spectrum_index":531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02003-1939 Tetracosanoic acid","exact_mass":368.365,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":369.373,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425621","spectrum_index":532},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00509-729 Senecioic acid","exact_mass":100.052,"inchikey":"YYPNJNDODFVZLE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":99.0446,"smiles":"CC(C)=CC(O)=O","spectrum_id":"CCMSLIB00000425622","spectrum_index":533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00182-289 L-Lysine","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.113,"smiles":"NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425624","spectrum_index":534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05807-2456 Gallic acid","exact_mass":170.022,"inchikey":"LNTHITQWFMADLM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.029,"smiles":"OC(=O)C1=CC(O)=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425625","spectrum_index":535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00033-56 Carnosine","exact_mass":226.107,"inchikey":"CQOVPNPJLQNMDC-ZETCQYMHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.114,"smiles":"NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O","spectrum_id":"CCMSLIB00000425626","spectrum_index":536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00250-427 Pyrophosphate","exact_mass":173.912,"inchikey":"XPPKVPWEQAFLFU-UHFFFAOYSA-J","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.92,"smiles":"[O-]P([O-])(=O)OP([O-])([O-])=O","spectrum_id":"CCMSLIB00000425629","spectrum_index":537},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00674-935 PA(16:0/16:0)","exact_mass":648.473,"inchikey":"PORPENFLTBBHSG-MGBGTMOVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":647.465,"smiles":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000425630","spectrum_index":538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03349-2256 L-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)[C@@H]1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425632","spectrum_index":539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00903-1284 Tetrahydrocortisone","exact_mass":364.225,"inchikey":"SYGWGHVTLUBCEM-SDYDLROXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":365.233,"smiles":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425633","spectrum_index":540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00905-1289 Deoxyadenosine monophosphate","exact_mass":331.068,"inchikey":"KHWCHTKSEGGWEX-RRKCRQDMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":332.076,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000425634","spectrum_index":541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00076-123 Dihydrouracil","exact_mass":114.043,"inchikey":"OIVLITBTBDPEFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.051,"smiles":"O=C1CCNC(=O)N1","spectrum_id":"CCMSLIB00000425635","spectrum_index":542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00162-255 L-Proline","exact_mass":115.063,"inchikey":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":116.071,"smiles":"OC(=O)[C@@H]1CCCN1","spectrum_id":"CCMSLIB00000425637","spectrum_index":543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00568-795 D-Arabitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OCC(O)C(O)C(O)CO","spectrum_id":"CCMSLIB00000425638","spectrum_index":544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03543-2323 Butanal","exact_mass":72.0575,"inchikey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCCC=O","spectrum_id":"CCMSLIB00000425639","spectrum_index":545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01855-1721 5-Hydroxytryptophol","exact_mass":177.079,"inchikey":"KQROHCSYOGBQGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.087,"smiles":"OCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425640","spectrum_index":546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00462-673 Allantoin","exact_mass":158.044,"inchikey":"POJWUDADGALRAB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.052,"smiles":"NC(=O)NC1NC(=O)NC1=O","spectrum_id":"CCMSLIB00000425641","spectrum_index":547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02348-2070 Octacosanoic acid","exact_mass":424.428,"inchikey":"UTOPWMOLSKOLTQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":425.436,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425642","spectrum_index":548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01973-1919 9-Methyluric acid","exact_mass":182.044,"inchikey":"XJEJWDFDVPDMAS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.052,"smiles":"CN1C(=O)NC2=C1NC(=O)NC2=O","spectrum_id":"CCMSLIB00000425643","spectrum_index":549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00186-293 Alpha-Lactose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-XLOQQCSPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425644","spectrum_index":550},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02428-2106 Terephthalic acid","exact_mass":166.027,"inchikey":"KKEYFWRCBNTPAC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":165.019,"smiles":"OC(=O)C1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425645","spectrum_index":551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00512-738 N-Acetyl-L-phenylalanine","exact_mass":207.09,"inchikey":"CBQJSKKFNMDLON-JTQLQIEISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425646","spectrum_index":552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00628-856 Epitestosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-KZYORJDKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425647","spectrum_index":553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00444-647 3-Furoic acid","exact_mass":112.016,"inchikey":"IHCCAYCGZOLTEU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.024,"smiles":"OC(=O)C1=COC=C1","spectrum_id":"CCMSLIB00000425649","spectrum_index":554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02017-1948 1-Phenylethylamine","exact_mass":121.089,"inchikey":"RQEUFEKYXDPUSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.097,"smiles":"CC(N)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425650","spectrum_index":555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00962-1366 Lipoamide","exact_mass":205.06,"inchikey":"FCCDDURTIIUXBY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.067,"smiles":"NC(=O)CCCCC1CCSS1","spectrum_id":"CCMSLIB00000425651","spectrum_index":556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00172-271 L-Isoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425652","spectrum_index":557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00779-1108 Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425653","spectrum_index":558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00405-617 2-Methoxyestradiol","exact_mass":302.188,"inchikey":"CQOQDQWUFQDJMK-SSTWWWIQSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.196,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000425654","spectrum_index":559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00786-1122 Oxypurinol","exact_mass":152.033,"inchikey":"HXNFUBHNUDHIGC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(C=NN2)C(=O)N1","spectrum_id":"CCMSLIB00000425655","spectrum_index":560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02873-2150 Deacetyldiltiazem","exact_mass":372.151,"inchikey":"NZHUXMZTSSZXSB-MOPGFXCFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.159,"smiles":"COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O","spectrum_id":"CCMSLIB00000425656","spectrum_index":561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00995-1386 16-Dehydroprogesterone","exact_mass":312.209,"inchikey":"VRRHHTISESGZFN-RKFFNLMFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.217,"smiles":"[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425657","spectrum_index":562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04980-2417 cis-4-Decenoic acid","exact_mass":170.131,"inchikey":"XKZKQTCECFWKBN-SREVYHEPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.139,"smiles":"CCCCC\\C=C/CCC(O)=O","spectrum_id":"CCMSLIB00000425658","spectrum_index":563},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00639-873 Galactaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-DUHBMQHGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425659","spectrum_index":564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01197-1458 FADH","exact_mass":787.173,"inchikey":"YPZRHBJKEMOYQH-UYBVJOGSSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":788.181,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425660","spectrum_index":565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00898-1272 1-Methylhistamine","exact_mass":125.095,"inchikey":"FHQDWPCFSJMNCT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC(CCN)=C1","spectrum_id":"CCMSLIB00000425661","spectrum_index":566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01414-1569 Putrescine","exact_mass":88.1001,"inchikey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.1079,"smiles":"NCCCCN","spectrum_id":"CCMSLIB00000425662","spectrum_index":567},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03424-2306 1-Hexadecanol","exact_mass":242.261,"inchikey":"BXWNKGSJHAJOGX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":241.253,"smiles":"CCCCCCCCCCCCCCCCO","spectrum_id":"CCMSLIB00000425663","spectrum_index":568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03375-2274 D-Limonene","exact_mass":136.125,"inchikey":"XMGQYMWWDOXHJM-SNVBAGLBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(=C)[C@H]1CCC(C)=CC1","spectrum_id":"CCMSLIB00000425664","spectrum_index":569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00765-1101 Mannitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-KVTDHHQDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425665","spectrum_index":570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00764-1098 Hydrocinnamic acid","exact_mass":150.068,"inchikey":"XMIIGOLPHOKFCH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.076,"smiles":"OC(=O)CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425666","spectrum_index":571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB12127-2506 (R)-2-Benzylsuccinate","exact_mass":208.074,"inchikey":"GTOFKXZQQDSVFH-VIFPVBQESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.081,"smiles":"OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425667","spectrum_index":572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01859-1734 Acetaminophen","exact_mass":151.063,"inchikey":"RZVAJINKPMORJF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"CC(=O)NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425668","spectrum_index":573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11745-2501 N-Acetyl-L-methionine","exact_mass":191.062,"inchikey":"XUYPXLNMDZIRQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.069,"smiles":"CSCCC(NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000425669","spectrum_index":574},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03332-2249 3-Methoxy-4-Hydroxyphenylglycol sulfate","exact_mass":264.03,"inchikey":"SBKADJXSGGTEPN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":263.023,"smiles":"COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000425670","spectrum_index":575},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00744-1057 Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":133.014,"smiles":"OC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425671","spectrum_index":576},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00115-167 Glycolic acid","exact_mass":76.016,"inchikey":"AEMRFAOFKBGASW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":75.0082,"smiles":"OCC(O)=O","spectrum_id":"CCMSLIB00000425672","spectrum_index":577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00247-422 Sorbitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-JGWLITMVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425673","spectrum_index":578},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01624-1665 2-Hydroxycaproic acid","exact_mass":132.079,"inchikey":"NYHNVHGFPZAZGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425674","spectrum_index":579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01460-1588 Diethylthiophosphate","exact_mass":170.017,"inchikey":"PKUWKAXTAVNIJR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.024,"smiles":"CCOP(O)(=S)OCC","spectrum_id":"CCMSLIB00000425675","spectrum_index":580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00043-73 Betaine","exact_mass":117.079,"inchikey":"KWIUHFFTVRNATP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"C[N+](C)(C)CC([O-])=O","spectrum_id":"CCMSLIB00000425676","spectrum_index":581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00318-531 3,4-Dihydroxyphenylglycol","exact_mass":170.058,"inchikey":"MTVWFVDWRVYDOR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.066,"smiles":"OCC(O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425677","spectrum_index":582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02712-2125 1,5-Anhydrosorbitol","exact_mass":164.068,"inchikey":"MPCAJMNYNOGXPB-SLPGGIOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425678","spectrum_index":583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00625-850 Gluconic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-SQOUGZDYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425679","spectrum_index":584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01830-1686 Progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.232,"smiles":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425680","spectrum_index":585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00548-772 TG(10:0/10:0/10:0)[iso]","exact_mass":554.455,"inchikey":"LADGBHLMCUINGV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":555.462,"smiles":"CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC","spectrum_id":"CCMSLIB00000425681","spectrum_index":586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00958-1360 trans-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-HNQUOIGGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425683","spectrum_index":587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00548-771 TG(10:0/10:0/10:0)[iso]","exact_mass":554.455,"inchikey":"LADGBHLMCUINGV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":555.462,"smiles":"CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC","spectrum_id":"CCMSLIB00000425684","spectrum_index":588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02994-2180 Erythritol","exact_mass":122.058,"inchikey":"UNXHWFMMPAWVPI-ZXZARUISSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.066,"smiles":"OC[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000425686","spectrum_index":589},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00807-1152 3-Phosphoglyceric acid","exact_mass":185.993,"inchikey":"OSJPPGNTCRNQQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":184.985,"smiles":"OC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425688","spectrum_index":590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60064-518 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425689","spectrum_index":591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00097-152 Choline","exact_mass":104.108,"inchikey":"OEYIOHPDSNJKLS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":105.115,"smiles":"C[N+](C)(C)CCO","spectrum_id":"CCMSLIB00000425691","spectrum_index":592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03441-2312 Cinnamaldehyde","exact_mass":132.058,"inchikey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.065,"smiles":"O=C\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425692","spectrum_index":593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00783-1116 Propionylglycine","exact_mass":131.058,"inchikey":"WOMAZEJKVZLLFE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"CCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425693","spectrum_index":594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00875-1237 Trigonelline","exact_mass":137.048,"inchikey":"WWNNZCOKKKDOPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"C[N+]1=CC(=CC=C1)C([O-])=O","spectrum_id":"CCMSLIB00000425694","spectrum_index":595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01942-1899 Phenylpropanolamine","exact_mass":151.1,"inchikey":"DLNKOYKMWOXYQA-VXNVDRBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.108,"smiles":"C[C@@H](N)[C@@H](O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425695","spectrum_index":596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02017-1947 1-Phenylethylamine","exact_mass":121.089,"inchikey":"RQEUFEKYXDPUSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.097,"smiles":"CC(N)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425696","spectrum_index":597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00038-64 Dihydrobiopterin","exact_mass":239.102,"inchikey":"FEMXZDUTFRTWPE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":240.11,"smiles":"CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O","spectrum_id":"CCMSLIB00000425697","spectrum_index":598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00673-930 Linoleic acid","exact_mass":280.24,"inchikey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.248,"smiles":"CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425698","spectrum_index":599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01209-1467 Allantoic acid","exact_mass":176.055,"inchikey":"NUCLJNSWZCHRKL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.062,"smiles":"NC(=O)NC(NC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425699","spectrum_index":600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03402-2277 Pectin","exact_mass":194.043,"inchikey":"AEMOLEFTQBMNLQ-DTEWXJGMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.05,"smiles":"O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000425700","spectrum_index":601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00957-1358 Pyrocatechol","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":111.045,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425701","spectrum_index":602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00544-764 5-Hydroxymethyl-4-methyluracil","exact_mass":156.053,"inchikey":"XBAVGYMDOXCWQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.061,"smiles":"CC1=C(CO)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425702","spectrum_index":603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00532-754 Acetylglycine","exact_mass":117.043,"inchikey":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.05,"smiles":"CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425703","spectrum_index":604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04814-2408 4-Heptanone","exact_mass":114.104,"inchikey":"HCFAJYNVAYBARA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.112,"smiles":"CCCC(=O)CCC","spectrum_id":"CCMSLIB00000425704","spectrum_index":605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02712-2126 1,5-Anhydrosorbitol","exact_mass":164.068,"inchikey":"MPCAJMNYNOGXPB-SLPGGIOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425705","spectrum_index":606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00151-231 Estradiol","exact_mass":272.178,"inchikey":"VOXZDWNPVJITMN-ZBRFXRBCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":273.185,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425706","spectrum_index":607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00802-1141 Pterin","exact_mass":163.049,"inchikey":"HNXQXTQTPAJEJL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.057,"smiles":"NC1=NC2=NC=CN=C2C(=O)N1","spectrum_id":"CCMSLIB00000425707","spectrum_index":608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00001-1 1-Methylhistidine","exact_mass":169.085,"inchikey":"BRMWTNUJHUMWMS-LURJTMIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC(C[C@H](N)C(O)=O)=C1","spectrum_id":"CCMSLIB00000425708","spectrum_index":609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04815-2409 4-Hydroxy-3-methylbenzoic acid","exact_mass":152.047,"inchikey":"LTFHNKUKQYVHDX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000425709","spectrum_index":610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00002-5 1,3-Diaminopropane","exact_mass":74.0844,"inchikey":"XFNJVJPLKCPIBV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":75.0922,"smiles":"NCCCN","spectrum_id":"CCMSLIB00000425710","spectrum_index":611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00128-195 Guanidoacetic acid","exact_mass":117.054,"inchikey":"BPMFZUMJYQTVII-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.062,"smiles":"NC(=N)NCC(O)=O","spectrum_id":"CCMSLIB00000425711","spectrum_index":612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01218-1470 Coumarin","exact_mass":146.037,"inchikey":"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"O=C1OC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000425712","spectrum_index":613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00095-149 Cytidine monophosphate","exact_mass":323.052,"inchikey":"IERHLVCPSMICTF-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":324.06,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425713","spectrum_index":614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01020-1391 N,N-Dimethylaniline","exact_mass":121.089,"inchikey":"JLTDJTHDQAWBAV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.097,"smiles":"CN(C)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425714","spectrum_index":615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00635-868 Succinylacetone","exact_mass":158.058,"inchikey":"WYEPBHZLDUPIOD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.066,"smiles":"CC(=O)CC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000425716","spectrum_index":616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03231-2216 Vaccenic acid","exact_mass":282.256,"inchikey":"UWHZIFQPPBDJPM-FPLPWBNLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCC\\C=C/CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425718","spectrum_index":617},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00955-1352 Isoferulic acid","exact_mass":194.058,"inchikey":"QURCVMIEKCOAJU-HWKANZROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":193.05,"smiles":"COC1=C(O)C=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000425719","spectrum_index":618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03012-2184 Aniline","exact_mass":93.0578,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":94.0657,"smiles":"NC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425721","spectrum_index":619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00511-735 Capric acid","exact_mass":172.146,"inchikey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.154,"smiles":"CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425722","spectrum_index":620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01645-1670 L-Norleucine","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425723","spectrum_index":621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01186-1455 N1-Acetylspermine","exact_mass":244.226,"inchikey":"GUNURVWAJRRUAV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.234,"smiles":"CC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000425724","spectrum_index":622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04811-2401 2,4-Dichlorophenol","exact_mass":161.964,"inchikey":"HFZWRUODUSTPEG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.972,"smiles":"OC1=CC=C(Cl)C=C1Cl","spectrum_id":"CCMSLIB00000425725","spectrum_index":623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02923-2164 Isomaltose","exact_mass":342.116,"inchikey":"DLRVVLDZNNYCBX-RTPHMHGBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425726","spectrum_index":624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00012-20 Deoxyuridine","exact_mass":228.075,"inchikey":"MXHRCPNRJAMMIM-SHYZEUOFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":229.082,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000425727","spectrum_index":625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02348-2072 Octacosanoic acid","exact_mass":424.428,"inchikey":"UTOPWMOLSKOLTQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":425.436,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425728","spectrum_index":626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03306-2234 Phloretin","exact_mass":274.084,"inchikey":"VGEREEWJJVICBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":275.092,"smiles":"OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1","spectrum_id":"CCMSLIB00000425729","spectrum_index":627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00638-870 Dodecanoic acid","exact_mass":200.178,"inchikey":"POULHZVOKOAJMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.185,"smiles":"CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425730","spectrum_index":628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00658-899 CE(16:1(9Z))","exact_mass":622.569,"inchikey":"HODJWNWCVNUPAQ-FSAOOAOSSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":623.577,"smiles":"CCCCCC\\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1","spectrum_id":"CCMSLIB00000425731","spectrum_index":629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03671-2342 2-Heptanone","exact_mass":114.104,"inchikey":"CATSNJVOTSVZJV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.112,"smiles":"CCCCCC(C)=O","spectrum_id":"CCMSLIB00000425732","spectrum_index":630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06115-2473 Benzaldehyde","exact_mass":106.042,"inchikey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":107.05,"smiles":"O=CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425733","spectrum_index":631},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01568-1655 trans-2-Octenoic acid","exact_mass":142.099,"inchikey":"CWMPPVPFLSZGCY-VOTSOKGWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":141.092,"smiles":"CCCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000425734","spectrum_index":632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60259-1577 Agmatine","exact_mass":130.122,"inchikey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.13,"smiles":"NCCCCNC(N)=N","spectrum_id":"CCMSLIB00000425735","spectrum_index":633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00082-133 Cytidine triphosphate","exact_mass":482.984,"inchikey":"PCDQPRRSZKQHHS-XVFCMESISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":483.992,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425736","spectrum_index":634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00899-1275 Androstanedione","exact_mass":288.209,"inchikey":"RAJWOBJTTGJROA-WZNAKSSCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425737","spectrum_index":635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04487-2396 (+)-(S)-Carvone","exact_mass":150.104,"inchikey":"ULDHMXUKGWMISQ-VIFPVBQESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(=C)[C@H]1CC=C(C)C(=O)C1","spectrum_id":"CCMSLIB00000425739","spectrum_index":636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02302-2051 3-Indolepropionic acid","exact_mass":189.079,"inchikey":"GOLXRNDWAUTYKT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.087,"smiles":"OC(=O)CCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425740","spectrum_index":637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00878-1238 Ergosterol","exact_mass":396.339,"inchikey":"DNVPQKQSNYMLRS-KQYMERMZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C","spectrum_id":"CCMSLIB00000425741","spectrum_index":638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00121-174 Folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":442.147,"smiles":"NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1","spectrum_id":"CCMSLIB00000425742","spectrum_index":639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01160-1441 Tricosanoic acid","exact_mass":354.35,"inchikey":"XEZVDURJDFGERA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.358,"smiles":"CCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425743","spectrum_index":640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01254-1486 Glucosamine 6-phosphate","exact_mass":259.046,"inchikey":"XHMJOUIAFHJHBW-UKFBFLRUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.054,"smiles":"N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425744","spectrum_index":641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01167-1443 Pyruvaldehyde","exact_mass":72.0211,"inchikey":"AIJULSRZWUXGPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.029,"smiles":"CC(=O)C=O","spectrum_id":"CCMSLIB00000425745","spectrum_index":642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01892-1803 Menadione","exact_mass":172.052,"inchikey":"MJVAVZPDRWSRRC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.06,"smiles":"CC1=CC(=O)C2=CC=CC=C2C1=O","spectrum_id":"CCMSLIB00000425746","spectrum_index":643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03156-2203 2,3-Butanediol","exact_mass":90.0681,"inchikey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0759,"smiles":"CC(O)C(C)O","spectrum_id":"CCMSLIB00000425747","spectrum_index":644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00959-1364 Tiglylglycine","exact_mass":157.074,"inchikey":"WRUSVQOKJIDBLP-HWKANZROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":158.082,"smiles":"C\\C=C(/C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425748","spectrum_index":645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01259-1493 Succinic acid semialdehyde","exact_mass":102.032,"inchikey":"UIUJIQZEACWQSV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.04,"smiles":"OC(=O)CCC=O","spectrum_id":"CCMSLIB00000425749","spectrum_index":646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00153-236 Estriol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZXXIGWHRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425751","spectrum_index":647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00593-821 PC(18:1(9Z)/18:1(9Z))","exact_mass":785.593,"inchikey":"SNKAWJBJQDLSFF-YEUCEMRASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.601,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC","spectrum_id":"CCMSLIB00000425753","spectrum_index":648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00544-765 5-Hydroxymethyl-4-methyluracil","exact_mass":156.053,"inchikey":"XBAVGYMDOXCWQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.061,"smiles":"CC1=C(CO)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425754","spectrum_index":649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00238-400 Sepiapterin","exact_mass":237.086,"inchikey":"VPVOXUSPXFPWBN-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O","spectrum_id":"CCMSLIB00000425755","spectrum_index":650},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01624-1664 2-Hydroxycaproic acid","exact_mass":132.079,"inchikey":"NYHNVHGFPZAZGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000425756","spectrum_index":651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02055-1972 o-Cresol","exact_mass":108.058,"inchikey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425757","spectrum_index":652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04472-2392 Eucalyptol","exact_mass":154.136,"inchikey":"WEEGYLXZBRQIMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC12CCC(CC1)C(C)(C)O2","spectrum_id":"CCMSLIB00000425758","spectrum_index":653},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00653-891 Cholesterol sulfate","exact_mass":466.312,"inchikey":"BHYOQNUELFTYRT-DPAQBDIFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":465.304,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000425759","spectrum_index":654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02873-2151 Deacetyldiltiazem","exact_mass":372.151,"inchikey":"NZHUXMZTSSZXSB-MOPGFXCFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.159,"smiles":"COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O","spectrum_id":"CCMSLIB00000425760","spectrum_index":655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03306-2235 Phloretin","exact_mass":274.084,"inchikey":"VGEREEWJJVICBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":275.092,"smiles":"OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1","spectrum_id":"CCMSLIB00000425761","spectrum_index":656},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02670-2123 Naringenin","exact_mass":272.068,"inchikey":"FTVWIRXFELQLPI-ZDUSSCGKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":271.061,"smiles":"OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1","spectrum_id":"CCMSLIB00000425762","spectrum_index":657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00238-401 Sepiapterin","exact_mass":237.086,"inchikey":"VPVOXUSPXFPWBN-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O","spectrum_id":"CCMSLIB00000425763","spectrum_index":658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03407-2286 Diacetyl","exact_mass":86.0368,"inchikey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":87.0446,"smiles":"CC(=O)C(C)=O","spectrum_id":"CCMSLIB00000425764","spectrum_index":659},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00005-9 2-Ketobutyric acid","exact_mass":102.032,"inchikey":"TYEYBOSBBBHJIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":101.024,"smiles":"CCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425765","spectrum_index":660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01855-1722 5-Hydroxytryptophol","exact_mass":177.079,"inchikey":"KQROHCSYOGBQGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.087,"smiles":"OCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425766","spectrum_index":661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06236-2480 Phenylacetaldehyde","exact_mass":120.058,"inchikey":"DTUQWGWMVIHBKE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.065,"smiles":"O=CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425767","spectrum_index":662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60150-2178 Cysteamine","exact_mass":77.0299,"inchikey":"UFULAYFCSOUIOV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":78.0377,"smiles":"NCCS","spectrum_id":"CCMSLIB00000425768","spectrum_index":663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00169-269 D-Mannose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-QTVWNMPRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425769","spectrum_index":664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00638-872 Dodecanoic acid","exact_mass":200.178,"inchikey":"POULHZVOKOAJMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.185,"smiles":"CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425770","spectrum_index":665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00474-693 Butanone","exact_mass":72.0575,"inchikey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCC(C)=O","spectrum_id":"CCMSLIB00000425771","spectrum_index":666},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00482-700 Caprylic acid","exact_mass":144.115,"inchikey":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":143.107,"smiles":"CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425773","spectrum_index":667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01894-1807 Aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-QWRGUYRKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":295.129,"smiles":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O","spectrum_id":"CCMSLIB00000425774","spectrum_index":668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02055-1973 o-Cresol","exact_mass":108.058,"inchikey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425775","spectrum_index":669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01982-1924 3,7-Dimethyluric acid","exact_mass":196.06,"inchikey":"HMLZLHKHNBLLJD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.067,"smiles":"CN1C(=O)NC2=C1C(=O)NC(=O)N2C","spectrum_id":"CCMSLIB00000425778","spectrum_index":670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00398-607 3-Oxoadipic acid","exact_mass":160.037,"inchikey":"RTGHRDFWYQHVFW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.045,"smiles":"OC(=O)CCC(=O)CC(O)=O","spectrum_id":"CCMSLIB00000425779","spectrum_index":671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00197-319 Indoleacetic acid","exact_mass":175.063,"inchikey":"SEOVTRFCIGRIMH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.071,"smiles":"OC(=O)CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000425780","spectrum_index":672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00350-563 3-Hydroxysebacic acid","exact_mass":218.115,"inchikey":"OQYZCCKCJQWHIE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.123,"smiles":"OC(CCCCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425781","spectrum_index":673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01868-1753 5-Methoxysalicylic acid","exact_mass":168.042,"inchikey":"IZZIWIAOVZOBLF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"COC1=CC(C(O)=O)=C(O)C=C1","spectrum_id":"CCMSLIB00000425782","spectrum_index":674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05843-2461 Allyl isothiocyanate","exact_mass":99.0143,"inchikey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":100.022,"smiles":"C=CCN=C=S","spectrum_id":"CCMSLIB00000425783","spectrum_index":675},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01874-1767 D-threo-Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-ZAFYKAAXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425784","spectrum_index":676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01972-1915 3-Aminosalicylic acid","exact_mass":153.043,"inchikey":"IQGMRVWUTCYCST-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=CC=CC(C(O)=O)=C1O","spectrum_id":"CCMSLIB00000425785","spectrum_index":677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00918-1305 CE(18:1(9Z))","exact_mass":650.6,"inchikey":"RJECHNNFRHZQKU-RMUVNZEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":651.608,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1","spectrum_id":"CCMSLIB00000425786","spectrum_index":678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00355-569 3-Hydroxymethylglutaric acid","exact_mass":162.053,"inchikey":"NPOAOTPXWNWTSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"CC(O)(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425787","spectrum_index":679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01392-1551 p-Aminobenzoic acid","exact_mass":137.048,"inchikey":"ALYNCZNDIQEVRV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425788","spectrum_index":680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01851-1715 L-Arabitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-IMJSIDKUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)C(O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000425789","spectrum_index":681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00812-1161 N-Acetyl-L-aspartic acid","exact_mass":175.048,"inchikey":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.056,"smiles":"CC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425790","spectrum_index":682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00870-1224 Histamine","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CNC=N1","spectrum_id":"CCMSLIB00000425791","spectrum_index":683},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00857-1205 Pimelic acid","exact_mass":160.074,"inchikey":"WLJVNTCWHIRURA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"OC(=O)CCCCCC(O)=O","spectrum_id":"CCMSLIB00000425792","spectrum_index":684},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02786-2131 Nitrite","exact_mass":45.9929,"inchikey":"IOVCWXUNBOPUCH-UHFFFAOYSA-M","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":44.9851,"smiles":"[O-]N=O","spectrum_id":"CCMSLIB00000425793","spectrum_index":685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11740-2496 Turanose","exact_mass":342.116,"inchikey":"RULSWEULPANCDV-PIXUTMIVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO","spectrum_id":"CCMSLIB00000425794","spectrum_index":686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03349-2258 L-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)[C@@H]1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425795","spectrum_index":687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04110-2364 Phosphonoacetate","exact_mass":139.987,"inchikey":"XUYJLQHKOGNDPB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"OC(=O)CP(O)(O)=O","spectrum_id":"CCMSLIB00000425796","spectrum_index":688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00350-561 3-Hydroxysebacic acid","exact_mass":218.115,"inchikey":"OQYZCCKCJQWHIE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.123,"smiles":"OC(CCCCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425797","spectrum_index":689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00364-581 3a,6a,7b-Trihydroxy-5b-cholanoic acid","exact_mass":408.288,"inchikey":"DKPMWHFRUGMUKF-NTPBNISXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":409.295,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425798","spectrum_index":690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00163-259 D-Maltose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-DKBJLJRDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425799","spectrum_index":691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00192-307 L-Cystine","exact_mass":240.024,"inchikey":"LEVWYRKDKASIDU-IMJSIDKUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.032,"smiles":"N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425800","spectrum_index":692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06219-2477 13-cis-Retinoic acid","exact_mass":300.209,"inchikey":"SHGAZHPCJJPHSC-XFYACQKRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.217,"smiles":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\\C(O)=O","spectrum_id":"CCMSLIB00000425801","spectrum_index":693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00849-1200 Rhamnose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-JFNONXLTSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425802","spectrum_index":694},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00729-1024 Alpha-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"BWLBGMIXKSTLSX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CC(C)(O)C(O)=O","spectrum_id":"CCMSLIB00000425803","spectrum_index":695},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00947-1343 Undecanoic acid","exact_mass":186.162,"inchikey":"ZDPHROOEEOARMN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":185.154,"smiles":"CCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425804","spectrum_index":696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00694-965 L-2-Hydroxyglutaric acid","exact_mass":148.037,"inchikey":"HWXBTNAVRSUOJR-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.045,"smiles":"O[C@@H](CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425805","spectrum_index":697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00754-1082 3-Hydroxyisovaleric acid","exact_mass":118.063,"inchikey":"AXFYFNCPONWUHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"CC(C)(O)CC(O)=O","spectrum_id":"CCMSLIB00000425806","spectrum_index":698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00262-454 Thymine","exact_mass":126.043,"inchikey":"RWQNBRDOKXIBIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.051,"smiles":"CC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000425807","spectrum_index":699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01847-1704 Caffeine","exact_mass":194.08,"inchikey":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.088,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2C","spectrum_id":"CCMSLIB00000425808","spectrum_index":700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03406-2283 D-Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.05,"smiles":"N[C@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000425809","spectrum_index":701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00990-1380 Acetaldehyde","exact_mass":44.0262,"inchikey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":45.034,"smiles":"CC=O","spectrum_id":"CCMSLIB00000425810","spectrum_index":702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00671-926 Indolelactic acid","exact_mass":205.074,"inchikey":"XGILAAMKEQUXLS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.082,"smiles":"OC(CC1=CNC2=C1C=CC=C2)C(O)=O","spectrum_id":"CCMSLIB00000425811","spectrum_index":703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00759-1090 Glycyl-L-leucine","exact_mass":188.116,"inchikey":"DKEXFJVMVGETOO-LURJTMIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(C)C[C@H](NC(=O)CN)C(O)=O","spectrum_id":"CCMSLIB00000425812","spectrum_index":704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00393-601 3-Hexenedioic acid","exact_mass":144.042,"inchikey":"YHGNXQAFNHCBTK-OWOJBTEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)C\\C=C\\CC(O)=O","spectrum_id":"CCMSLIB00000425813","spectrum_index":705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02001-1935 Dimethylmalonic acid","exact_mass":132.042,"inchikey":"OREAFAJWWJHCOT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(C)(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425814","spectrum_index":706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00043-74 Betaine","exact_mass":117.079,"inchikey":"KWIUHFFTVRNATP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"C[N+](C)(C)CC([O-])=O","spectrum_id":"CCMSLIB00000425815","spectrum_index":707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01878-1776 Thymol","exact_mass":150.104,"inchikey":"MGSRCZKZVOBKFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(C)C1=C(O)C=C(C)C=C1","spectrum_id":"CCMSLIB00000425817","spectrum_index":708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00161-252 L-Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425820","spectrum_index":709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03219-2214 Sedoheptulose","exact_mass":210.074,"inchikey":"HSNZZMHEPUFJNZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":211.082,"smiles":"OCC(O)C(O)C(O)C(O)C(=O)CO","spectrum_id":"CCMSLIB00000425821","spectrum_index":710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00019-32 Alpha-ketoisovaleric acid","exact_mass":116.047,"inchikey":"QHKABHOOEWYVLI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.055,"smiles":"CC(C)C(=O)C(O)=O","spectrum_id":"CCMSLIB00000425822","spectrum_index":711},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00190-301 L-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425823","spectrum_index":712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00766-1106 N-Acetyl-L-alanine","exact_mass":131.058,"inchikey":"KTHDTJVBEPMMGL-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"C[C@H](NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000425824","spectrum_index":713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01432-1577 Agmatine","exact_mass":130.122,"inchikey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.13,"smiles":"NCCCCNC(N)=N","spectrum_id":"CCMSLIB00000425825","spectrum_index":714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01972-1914 3-Aminosalicylic acid","exact_mass":153.043,"inchikey":"IQGMRVWUTCYCST-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=CC=CC(C(O)=O)=C1O","spectrum_id":"CCMSLIB00000425826","spectrum_index":715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00819-1164 Normetanephrine","exact_mass":183.09,"inchikey":"YNYAYWLBAHXHLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"COC1=CC(=CC=C1O)C(O)CN","spectrum_id":"CCMSLIB00000425827","spectrum_index":716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01238-1478 N-Acetylserotonin","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.113,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(O)C=C2","spectrum_id":"CCMSLIB00000425828","spectrum_index":717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00248-424 Thyroxine","exact_mass":776.687,"inchikey":"XUIIKFGFIJCVMT-LBPRGKRZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":777.695,"smiles":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000425830","spectrum_index":718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00181-286 L-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-LURJTMIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425831","spectrum_index":719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01852-1718 All-trans-retinoic acid","exact_mass":300.209,"inchikey":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.217,"smiles":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O","spectrum_id":"CCMSLIB00000425832","spectrum_index":720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01858-1729 p-Cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425833","spectrum_index":721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03423-2303 D-Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-GSVOUGTGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.077,"smiles":"N[C@H](CCC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425834","spectrum_index":722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00852-1203 Beta-Sitosterol","exact_mass":414.386,"inchikey":"KZJWDPNRJALLNS-VJSFXXLFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":415.394,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","spectrum_id":"CCMSLIB00000425835","spectrum_index":723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04987-2425 Alpha-Aspartyl-lysine","exact_mass":261.132,"inchikey":"OAMLVOVXNKILLQ-BQBZGAKWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":262.14,"smiles":"NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425836","spectrum_index":724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00112-162 Gamma-Aminobutyric acid","exact_mass":103.063,"inchikey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"NCCCC(O)=O","spectrum_id":"CCMSLIB00000425837","spectrum_index":725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00852-1202 Beta-Sitosterol","exact_mass":414.386,"inchikey":"KZJWDPNRJALLNS-VJSFXXLFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":415.394,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","spectrum_id":"CCMSLIB00000425838","spectrum_index":726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00801-1140 Phytanic acid","exact_mass":312.303,"inchikey":"RLCKHJSFHOZMDR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.311,"smiles":"CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O","spectrum_id":"CCMSLIB00000425839","spectrum_index":727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00157-244 Hypoxanthine","exact_mass":136.039,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.046,"smiles":"OC1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000425840","spectrum_index":728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02108-2007 Methylcysteine","exact_mass":135.035,"inchikey":"IDIDJDIHTAOVLG-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"CSC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425841","spectrum_index":729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04321-2382 (+)-Limonene","exact_mass":136.125,"inchikey":"XMGQYMWWDOXHJM-JTQLQIEISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(=C)[C@@H]1CCC(C)=CC1","spectrum_id":"CCMSLIB00000425842","spectrum_index":730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05005-2436 Tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.111,"smiles":"CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1","spectrum_id":"CCMSLIB00000425843","spectrum_index":731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00628-857 Epitestosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-KZYORJDKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425844","spectrum_index":732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02818-2137 Alloxan","exact_mass":142.001,"inchikey":"HIMXGTXNXJYFGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.009,"smiles":"O=C1NC(=O)C(=O)C(=O)N1","spectrum_id":"CCMSLIB00000425845","spectrum_index":733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02873-2149 Deacetyldiltiazem","exact_mass":372.151,"inchikey":"NZHUXMZTSSZXSB-MOPGFXCFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.159,"smiles":"COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O","spectrum_id":"CCMSLIB00000425846","spectrum_index":734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04992-2429 Benzocaine","exact_mass":165.079,"inchikey":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"CCOC(=O)C1=CC=C(N)C=C1","spectrum_id":"CCMSLIB00000425847","spectrum_index":735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01659-1674 Acetone","exact_mass":58.0419,"inchikey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CC(C)=O","spectrum_id":"CCMSLIB00000425848","spectrum_index":736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03449-2316 Beta-D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-FPRJBGLDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425849","spectrum_index":737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00207-334 Oleic acid","exact_mass":282.256,"inchikey":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425850","spectrum_index":738},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00223-368 Oxalacetic acid","exact_mass":132.006,"inchikey":"KHPXUQMNIQBQEV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":130.998,"smiles":"OC(=O)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000425851","spectrum_index":739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00467-677 Nutriacholic acid","exact_mass":390.277,"inchikey":"DXOCDBGWDZAYRQ-QPVZPPSOSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425852","spectrum_index":740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00959-1363 Tiglylglycine","exact_mass":157.074,"inchikey":"WRUSVQOKJIDBLP-HWKANZROSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":158.082,"smiles":"C\\C=C(/C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425853","spectrum_index":741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00168-266 L-Asparagine","exact_mass":132.053,"inchikey":"DCXYFEDJOCDNAF-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"N[C@@H](CC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425854","spectrum_index":742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01522-1623 Methylguanidine","exact_mass":73.064,"inchikey":"CHJJGSNFBQVOTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":74.0718,"smiles":"CNC(N)=N","spectrum_id":"CCMSLIB00000425855","spectrum_index":743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06050-2466 o-Tyrosine","exact_mass":181.074,"inchikey":"WRFPVMFCRNYQNR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"NC(CC1=CC=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000425856","spectrum_index":744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04487-2394 (+)-(S)-Carvone","exact_mass":150.104,"inchikey":"ULDHMXUKGWMISQ-VIFPVBQESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(=C)[C@H]1CC=C(C)C(=O)C1","spectrum_id":"CCMSLIB00000425857","spectrum_index":745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01930-1870 Ranitidine","exact_mass":314.141,"inchikey":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.149,"smiles":"CN\\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O","spectrum_id":"CCMSLIB00000425859","spectrum_index":746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01855-1720 5-Hydroxytryptophol","exact_mass":177.079,"inchikey":"KQROHCSYOGBQGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.087,"smiles":"OCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000425860","spectrum_index":747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03407-2287 Diacetyl","exact_mass":86.0368,"inchikey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":87.0446,"smiles":"CC(=O)C(C)=O","spectrum_id":"CCMSLIB00000425861","spectrum_index":748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00073-121 Dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.087,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425862","spectrum_index":749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00301-514 Urocanic acid","exact_mass":138.043,"inchikey":"LOIYMIARKYCTBW-OWOJBTEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":139.051,"smiles":"OC(=O)\\C=C\\C1=CNC=N1","spectrum_id":"CCMSLIB00000425863","spectrum_index":750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02064-1975 N-Acetylputrescine","exact_mass":130.111,"inchikey":"KLZGKIDSEJWEDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.118,"smiles":"CC(=O)NCCCCN","spectrum_id":"CCMSLIB00000425864","spectrum_index":751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01890-1795 Acetylcysteine","exact_mass":163.03,"inchikey":"PWKSKIMOESPYIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.038,"smiles":"CC(=O)N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000425866","spectrum_index":752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00860-1215 Phenylpropionylglycine","exact_mass":207.09,"inchikey":"YEIQSAXUPKPPBN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"OC(=O)CNC(=O)CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425867","spectrum_index":753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00244-412 Riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-SCRDCRAPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":377.146,"smiles":"CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1","spectrum_id":"CCMSLIB00000425868","spectrum_index":754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00819-1165 Normetanephrine","exact_mass":183.09,"inchikey":"YNYAYWLBAHXHLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"COC1=CC(=CC=C1O)C(O)CN","spectrum_id":"CCMSLIB00000425869","spectrum_index":755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00292-496 Xanthine","exact_mass":152.033,"inchikey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(NC=N2)C(=O)N1","spectrum_id":"CCMSLIB00000425870","spectrum_index":756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01786-1683 Ethenodeoxyadenosine","exact_mass":275.102,"inchikey":"XQQIMTUYVDUWKJ-DJLDLDEBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":276.11,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21","spectrum_id":"CCMSLIB00000425871","spectrum_index":757},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00484-701 Vanillic acid","exact_mass":168.042,"inchikey":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":167.034,"smiles":"COC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000425872","spectrum_index":758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01201-1462 Guanosine diphosphate","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":444.032,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425873","spectrum_index":759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01184-1451 Methyl propenyl ketone","exact_mass":84.0575,"inchikey":"LABTWGUMFABVFG-ONEGZZNKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":85.0653,"smiles":"C\\C=C\\C(C)=O","spectrum_id":"CCMSLIB00000425874","spectrum_index":760},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00663-907 Glucaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-LLEIAEIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425875","spectrum_index":761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01842-1692 Guanidine","exact_mass":59.0483,"inchikey":"ZRALSGWEFCBTJO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":60.0562,"smiles":"NC(N)=N","spectrum_id":"CCMSLIB00000425876","spectrum_index":762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02024-1950 Imidazoleacetic acid","exact_mass":126.043,"inchikey":"PRJKNHOMHKJCEJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.051,"smiles":"OC(=O)CC1=CN=CN1","spectrum_id":"CCMSLIB00000425877","spectrum_index":763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00038-63 Dihydrobiopterin","exact_mass":239.102,"inchikey":"FEMXZDUTFRTWPE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":240.11,"smiles":"CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O","spectrum_id":"CCMSLIB00000425878","spectrum_index":764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00469-685 5-Hydroxymethyluracil","exact_mass":142.038,"inchikey":"JDBGXEHEIRGOBU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.046,"smiles":"OCC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000425879","spectrum_index":765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01964-1913 Caffeic acid","exact_mass":180.042,"inchikey":"QAIPRVGONGVQAS-RQOWECAXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"OC(=O)\\C=C/C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425881","spectrum_index":766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00736-1045 Isobutyryl-L-carnitine","exact_mass":231.147,"inchikey":"LRCNOZRCYBNMEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.155,"smiles":"CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425882","spectrum_index":767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02820-2142 Methylimidazoleacetic acid","exact_mass":140.059,"inchikey":"ZHCKPJGJQOPTLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":141.066,"smiles":"CN1C=NC(CC(O)=O)=C1","spectrum_id":"CCMSLIB00000425883","spectrum_index":768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00306-523 Tyramine","exact_mass":137.084,"inchikey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425884","spectrum_index":769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00546-769 Epietiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-XRJZGPCZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425885","spectrum_index":770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00832-1182 Capryloylglycine","exact_mass":201.136,"inchikey":"SAVLIIGUQOSOEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":202.144,"smiles":"CCCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425886","spectrum_index":771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00752-1074 Methylglutaric acid","exact_mass":146.058,"inchikey":"XJMMNTGIMDZPMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.066,"smiles":"CC(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425887","spectrum_index":772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00753-1077 3-Hexanone","exact_mass":100.089,"inchikey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":101.097,"smiles":"CCCC(=O)CC","spectrum_id":"CCMSLIB00000425888","spectrum_index":773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00299-509 Xanthosine","exact_mass":284.076,"inchikey":"UBORTCNDUKBEOP-UUOKFMHZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":285.083,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O","spectrum_id":"CCMSLIB00000425889","spectrum_index":774},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00321-536 2-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"OTTXIFWBPRRYOG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":161.045,"smiles":"OC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425890","spectrum_index":775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03671-2341 2-Heptanone","exact_mass":114.104,"inchikey":"CATSNJVOTSVZJV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.112,"smiles":"CCCCCC(C)=O","spectrum_id":"CCMSLIB00000425891","spectrum_index":776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04987-2424 Alpha-Aspartyl-lysine","exact_mass":261.132,"inchikey":"OAMLVOVXNKILLQ-BQBZGAKWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":262.14,"smiles":"NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425893","spectrum_index":777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00151-230 Estradiol","exact_mass":272.178,"inchikey":"VOXZDWNPVJITMN-ZBRFXRBCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":273.185,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000425894","spectrum_index":778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00055-88 Cellobiose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-QRZGKKJRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425895","spectrum_index":779},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00888-1252 Undecanedioic acid","exact_mass":216.136,"inchikey":"LWBHHRRTOZQPDM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":215.128,"smiles":"OC(=O)CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425897","spectrum_index":780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01924-1853 Atenolol","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":267.171,"smiles":"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1","spectrum_id":"CCMSLIB00000425898","spectrum_index":781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00808-1156 N-Butyrylglycine","exact_mass":145.074,"inchikey":"WPSSBBPLVMTKRN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425899","spectrum_index":782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00921-1311 Cholestenone","exact_mass":384.339,"inchikey":"NYOXRYYXRWJDKP-GYKMGIIDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":385.347,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425900","spectrum_index":783},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00784-1121 Azelaic acid","exact_mass":188.105,"inchikey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":187.097,"smiles":"OC(=O)CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425901","spectrum_index":784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00898-1271 1-Methylhistamine","exact_mass":125.095,"inchikey":"FHQDWPCFSJMNCT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC(CCN)=C1","spectrum_id":"CCMSLIB00000425902","spectrum_index":785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01867-1751 4-Aminohippuric acid","exact_mass":194.069,"inchikey":"HSMNQINEKMPTIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.077,"smiles":"NC1=CC=C(C=C1)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425903","spectrum_index":786},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00639-875 Galactaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-DUHBMQHGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425904","spectrum_index":787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00205-328 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000425905","spectrum_index":788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00014-22 Deoxycytidine","exact_mass":227.091,"inchikey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":228.098,"smiles":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1","spectrum_id":"CCMSLIB00000425906","spectrum_index":789},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02327-2059 1,11-Undecanedicarboxylic acid","exact_mass":244.167,"inchikey":"DXNCZXXFRKPEPY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":243.16,"smiles":"OC(=O)CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425908","spectrum_index":790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01915-1830 Alendronic acid","exact_mass":249.017,"inchikey":"OGSPWJRAVKPPFI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":250.025,"smiles":"NCCCC(O)(P(O)(O)=O)P(O)(O)=O","spectrum_id":"CCMSLIB00000425909","spectrum_index":791},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00729-1023 Alpha-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"BWLBGMIXKSTLSX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CC(C)(O)C(O)=O","spectrum_id":"CCMSLIB00000425910","spectrum_index":792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02055-1971 o-Cresol","exact_mass":108.058,"inchikey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425911","spectrum_index":793},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00226-375 Orotic acid","exact_mass":156.017,"inchikey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":155.009,"smiles":"OC(=O)C1=CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425912","spectrum_index":794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03464-2320 4-Guanidinobutanoic acid","exact_mass":145.085,"inchikey":"TUHVEAJXIMEOSA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.093,"smiles":"NC(N)=NCCCC(O)=O","spectrum_id":"CCMSLIB00000425913","spectrum_index":795},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03075-2191 Flavone","exact_mass":222.068,"inchikey":"VHBFFQKBGNRLFZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":221.06,"smiles":"O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000425914","spectrum_index":796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00849-1201 Rhamnose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-JFNONXLTSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000425915","spectrum_index":797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01861-1740 3-Methylhistamine","exact_mass":125.095,"inchikey":"CPAGZVLINCPJEH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC=C1CCN","spectrum_id":"CCMSLIB00000425916","spectrum_index":798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00308-525 3b-Hydroxy-5-cholenoic acid","exact_mass":374.282,"inchikey":"HIAJCGFYHIANNA-QIZZZRFXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":375.29,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000425917","spectrum_index":799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11624-2491 Decyl alcohol","exact_mass":158.167,"inchikey":"MWKFXSUHUHTGQN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.175,"smiles":"CCCCCCCCCCO","spectrum_id":"CCMSLIB00000425918","spectrum_index":800},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00672-929 Hexadecanedioic acid","exact_mass":286.214,"inchikey":"QQHJDPROMQRDLA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":285.207,"smiles":"OC(=O)CCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425919","spectrum_index":801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00575-803 DL-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425920","spectrum_index":802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00561-784 B-Carotene","exact_mass":536.438,"inchikey":"OENHQHLEOONYIE-JLTXGRSLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":537.446,"smiles":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000425921","spectrum_index":803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01659-1672 Acetone","exact_mass":58.0419,"inchikey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CC(C)=O","spectrum_id":"CCMSLIB00000425922","spectrum_index":804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01488-1605 Nicotinic acid","exact_mass":123.032,"inchikey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":124.04,"smiles":"OC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000425923","spectrum_index":805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00131-200 Glycerol","exact_mass":92.0473,"inchikey":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":93.0552,"smiles":"OCC(O)CO","spectrum_id":"CCMSLIB00000425924","spectrum_index":806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60263-1223 Histamium","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CN=CN1","spectrum_id":"CCMSLIB00000425925","spectrum_index":807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00745-1060 Homocarnosine","exact_mass":240.122,"inchikey":"CCLQKVKJOGVQLU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000425926","spectrum_index":808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01857-1728 1,3-Dimethyluric acid","exact_mass":196.06,"inchikey":"OTSBKHHWSQYEHK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.067,"smiles":"CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000425927","spectrum_index":809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00845-1191 Neopterin","exact_mass":253.081,"inchikey":"BMQYVXCPAOLZOK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":254.089,"smiles":"NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1","spectrum_id":"CCMSLIB00000425928","spectrum_index":810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03156-2204 2,3-Butanediol","exact_mass":90.0681,"inchikey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0759,"smiles":"CC(O)C(C)O","spectrum_id":"CCMSLIB00000425929","spectrum_index":811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00167-264 L-Threonine","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"C[C@@H](O)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000425930","spectrum_index":812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00079-130 Dihydrothymine","exact_mass":128.059,"inchikey":"NBAKTGXDIBVZOO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":129.066,"smiles":"CC1CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000425931","spectrum_index":813},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01490-1608 Vanylglycol","exact_mass":184.074,"inchikey":"FBWPWWWZWKPJFL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":183.066,"smiles":"COC1=CC(=CC=C1O)C(O)CO","spectrum_id":"CCMSLIB00000425932","spectrum_index":814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00927-1318 Valerylglycine","exact_mass":159.09,"inchikey":"NYZBWOSRZJKQAI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000425933","spectrum_index":815},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04095-2362 5-Methoxytryptamine","exact_mass":190.111,"inchikey":"JTEJPPKMYBDEMY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":189.103,"smiles":"COC1=CC2=C(NC=C2CCN)C=C1","spectrum_id":"CCMSLIB00000425934","spectrum_index":816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00234-392 Testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-DYKIIFRCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425935","spectrum_index":817},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01470-1594 Tiglic acid","exact_mass":100.052,"inchikey":"UIERETOOQGIECD-ONEGZZNKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":99.0446,"smiles":"C\\C=C(/C)C(O)=O","spectrum_id":"CCMSLIB00000425936","spectrum_index":818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00055-87 Cellobiose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-QRZGKKJRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425937","spectrum_index":819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01886-1787 3-Methylxanthine","exact_mass":166.049,"inchikey":"GMSNIKWWOQHZGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.057,"smiles":"CN1C2=C(NC=N2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000425938","spectrum_index":820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02390-2094 3-Cresotinic acid","exact_mass":152.047,"inchikey":"WHSXTWFYRGOBGO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=C(O)C(=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425939","spectrum_index":821},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00555-778 3-Methyladipic acid","exact_mass":160.074,"inchikey":"SYEOWUNSTUDKGM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"C[C@@H](CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000425940","spectrum_index":822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01859-1732 Acetaminophen","exact_mass":151.063,"inchikey":"RZVAJINKPMORJF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"CC(=O)NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425941","spectrum_index":823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00706-987 L-Aspartyl-L-phenylalanine","exact_mass":280.106,"inchikey":"YZQCXOFQZKCETR-UWVGGRQHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.114,"smiles":"N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425942","spectrum_index":824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01051-1405 Glyceraldehyde","exact_mass":90.0317,"inchikey":"MNQZXJOMYWMBOU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCC(O)C=O","spectrum_id":"CCMSLIB00000425943","spectrum_index":825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01372-1541 Thiamine pyrophosphate","exact_mass":425.045,"inchikey":"AYEKOFBPNLCAJY-UHFFFAOYSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":426.053,"smiles":"CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","spectrum_id":"CCMSLIB00000425944","spectrum_index":826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00574-801 L-Cysteine","exact_mass":121.02,"inchikey":"XUJNEKJLAYXESH-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.028,"smiles":"N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000425945","spectrum_index":827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04812-2404 2,5-Furandicarboxylic acid","exact_mass":156.006,"inchikey":"CHTHALBTIRVDBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.014,"smiles":"OC(=O)C1=CC=C(O1)C(O)=O","spectrum_id":"CCMSLIB00000425947","spectrum_index":828},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00134-208 Fumaric acid","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-OWOJBTEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":115.003,"smiles":"OC(=O)\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000425948","spectrum_index":829},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00663-908 Glucaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-LLEIAEIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425949","spectrum_index":830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00665-910 Leucinic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.086,"smiles":"CC(C)CC(O)C(O)=O","spectrum_id":"CCMSLIB00000425950","spectrum_index":831},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01895-1811 Salicylic acid","exact_mass":138.032,"inchikey":"YGSDEFSMJLZEOE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":137.024,"smiles":"OC(=O)C1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425951","spectrum_index":832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01201-1461 Guanosine diphosphate","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":444.032,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425952","spectrum_index":833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00130-198 Homogentisic acid","exact_mass":168.042,"inchikey":"IGMNYECMUMZDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"OC(=O)CC1=C(O)C=CC(O)=C1","spectrum_id":"CCMSLIB00000425953","spectrum_index":834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01928-1865 Hydrochlorothiazide","exact_mass":296.964,"inchikey":"JZUFKLXOESDKRF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.972,"smiles":"NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1","spectrum_id":"CCMSLIB00000425956","spectrum_index":835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01848-1707 Imipramine","exact_mass":280.194,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.202,"smiles":"CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425957","spectrum_index":836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05812-2458 Geraniol","exact_mass":154.136,"inchikey":"GLZPCOQZEFWAFX-YFHOEESVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC(C)=CCC\\C(C)=C/CO","spectrum_id":"CCMSLIB00000425958","spectrum_index":837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00641-880 L-Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.077,"smiles":"N[C@@H](CCC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000425959","spectrum_index":838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02902-2158 Delta-Tocopherol","exact_mass":402.35,"inchikey":"GZIFEOYASATJEH-VHFRWLAGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":403.358,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2","spectrum_id":"CCMSLIB00000425960","spectrum_index":839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03352-2259 Menthol","exact_mass":156.151,"inchikey":"NOOLISFMXDJSKH-KXUCPTDWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.159,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","spectrum_id":"CCMSLIB00000425961","spectrum_index":840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01921-1844 1,1-Dimethylbiguanide","exact_mass":129.101,"inchikey":"XZWYZXLIPXDOLR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.109,"smiles":"CN(C)C(=N)NC(N)=N","spectrum_id":"CCMSLIB00000425962","spectrum_index":841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01169-1445 4-Aminophenol","exact_mass":109.053,"inchikey":"PLIKAWJENQZMHA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":110.061,"smiles":"NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000425963","spectrum_index":842},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00746-1062 Hydroxyisocaproic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425964","spectrum_index":843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03312-2237 Daidzein","exact_mass":254.058,"inchikey":"ZQSIJRDFPHDXIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":255.066,"smiles":"OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O","spectrum_id":"CCMSLIB00000425965","spectrum_index":844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00878-1240 Ergosterol","exact_mass":396.339,"inchikey":"DNVPQKQSNYMLRS-KQYMERMZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C","spectrum_id":"CCMSLIB00000425966","spectrum_index":845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01532-1629 Deoxyadenosine triphosphate","exact_mass":491.001,"inchikey":"SUYVUBYJARFZHO-RRKCRQDMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":492.009,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000425967","spectrum_index":846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01886-1788 3-Methylxanthine","exact_mass":166.049,"inchikey":"GMSNIKWWOQHZGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.057,"smiles":"CN1C2=C(NC=N2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000425968","spectrum_index":847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01542-1638 N-Acetyllactosamine","exact_mass":383.143,"inchikey":"KFEUJDWYNGMDBV-LODBTCKLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":384.151,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O","spectrum_id":"CCMSLIB00000425969","spectrum_index":848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00894-1261 Vinylacetylglycine","exact_mass":143.058,"inchikey":"UKISAGFGRDHYFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":144.066,"smiles":"OC(=O)CNC(=O)CC=C","spectrum_id":"CCMSLIB00000425970","spectrum_index":849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00845-1192 Neopterin","exact_mass":253.081,"inchikey":"BMQYVXCPAOLZOK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":254.089,"smiles":"NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1","spectrum_id":"CCMSLIB00000425972","spectrum_index":850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03164-2210 Chlorogenic acid","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-JUHZACGLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.103,"smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000425973","spectrum_index":851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00528-747 4,5-Dihydroorotic acid","exact_mass":158.033,"inchikey":"UFIVEPVSAGBUSI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.041,"smiles":"OC(=O)C1CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000425975","spectrum_index":852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03157-2206 Guanidinosuccinic acid","exact_mass":175.059,"inchikey":"VVHOUVWJCQOYGG-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.067,"smiles":"NC(=N)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000425976","spectrum_index":853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00667-913 L-Thyronine","exact_mass":273.1,"inchikey":"KKCIOUWDFWQUBT-AWEZNQCLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":274.108,"smiles":"N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000425977","spectrum_index":854},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00746-1064 Hydroxyisocaproic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000425978","spectrum_index":855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04816-2413 FAPy-adenine","exact_mass":153.065,"inchikey":"MVYUVUOSXNYQLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.073,"smiles":"NC1=NC=NC(N)=C1NC=O","spectrum_id":"CCMSLIB00000425979","spectrum_index":856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02404-2102 Alpha-Hydroxyhippuric acid","exact_mass":195.053,"inchikey":"GCWCVCCEIQXUQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":196.061,"smiles":"OC(NC(=O)C1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425980","spectrum_index":857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00511-734 Capric acid","exact_mass":172.146,"inchikey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.154,"smiles":"CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000425981","spectrum_index":858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03364-2269 Quinone","exact_mass":108.021,"inchikey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.029,"smiles":"O=C1C=CC(=O)C=C1","spectrum_id":"CCMSLIB00000425982","spectrum_index":859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01547-1647 Corticosterone","exact_mass":346.214,"inchikey":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":347.222,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000425983","spectrum_index":860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00957-1357 Pyrocatechol","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":111.045,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000425984","spectrum_index":861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00705-985 Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000425985","spectrum_index":862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00732-1033 Hydroxykynurenine","exact_mass":224.08,"inchikey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":225.088,"smiles":"NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000425986","spectrum_index":863},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03828-2343 D-Pantethine","exact_mass":554.244,"inchikey":"DJWYOLJPSHDSAL-ROUUACIJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":553.237,"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO","spectrum_id":"CCMSLIB00000425987","spectrum_index":864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00303-518 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000425988","spectrum_index":865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00133-205 Guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":284.099,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000425989","spectrum_index":866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00592-818 Glucosamine 6-sulfate","exact_mass":259.036,"inchikey":"MTDHILKWIRSIHB-QZABAPFNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.044,"smiles":"N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000425990","spectrum_index":867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01881-1782 Propylene glycol","exact_mass":76.0524,"inchikey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":77.0603,"smiles":"CC(O)CO","spectrum_id":"CCMSLIB00000425991","spectrum_index":868},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04095-2363 5-Methoxytryptamine","exact_mass":190.111,"inchikey":"JTEJPPKMYBDEMY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":189.103,"smiles":"COC1=CC2=C(NC=C2CCN)C=C1","spectrum_id":"CCMSLIB00000425992","spectrum_index":869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00175-278 Inosinic acid","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-KQYNXXCUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":349.055,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","spectrum_id":"CCMSLIB00000425993","spectrum_index":870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00631-861 Deoxycholic acid glycine conjugate","exact_mass":449.314,"inchikey":"WVULKSPCQVQLCU-ZMBDPXIHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":450.322,"smiles":"[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2","spectrum_id":"CCMSLIB00000425995","spectrum_index":871},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00118-168 Homovanillic acid","exact_mass":182.058,"inchikey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":181.05,"smiles":"COC1=CC(CC(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000425997","spectrum_index":872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03402-2278 Pectin","exact_mass":194.043,"inchikey":"AEMOLEFTQBMNLQ-DTEWXJGMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.05,"smiles":"O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000425998","spectrum_index":873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01537-1631 6-Hydroxydopamine","exact_mass":169.074,"inchikey":"DIVDFFZHCJEHGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"NCCC1=C(O)C=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000425999","spectrum_index":874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00695-966 Ketoleucine","exact_mass":130.063,"inchikey":"BKAJNAXTPSGJCU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426000","spectrum_index":875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00665-911 Leucinic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.086,"smiles":"CC(C)CC(O)C(O)=O","spectrum_id":"CCMSLIB00000426001","spectrum_index":876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00466-675 3-Methylindole","exact_mass":131.074,"inchikey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.081,"smiles":"CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000426002","spectrum_index":877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00212-346 N-Acetylgalactosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-CBQIKETKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426003","spectrum_index":878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01525-1625 Imidazole","exact_mass":68.0374,"inchikey":"RAXXELZNTBOGNW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":69.0453,"smiles":"N1C=CN=C1","spectrum_id":"CCMSLIB00000426004","spectrum_index":879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00920-1306 11a-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"BFZHCUBIASXHPK-ODYOLWGQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426006","spectrum_index":880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04992-2427 Benzocaine","exact_mass":165.079,"inchikey":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"CCOC(=O)C1=CC=C(N)C=C1","spectrum_id":"CCMSLIB00000426007","spectrum_index":881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00283-482 D-Ribose","exact_mass":150.053,"inchikey":"HMFHBZSHGGEWLO-SOOFDHNKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@H]1OC(O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426008","spectrum_index":882},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00535-756 Caproic acid","exact_mass":116.084,"inchikey":"FUZZWVXGSFPDMH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":115.076,"smiles":"CCCCCC(O)=O","spectrum_id":"CCMSLIB00000426009","spectrum_index":883},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00955-1351 Isoferulic acid","exact_mass":194.058,"inchikey":"QURCVMIEKCOAJU-HWKANZROSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":193.05,"smiles":"COC1=C(O)C=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426010","spectrum_index":884},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01453-1584 Thiocyanate","exact_mass":57.9751,"inchikey":"ZMZDMBWJUHKJPS-UHFFFAOYSA-M","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":56.9673,"smiles":"[S-]C#N","spectrum_id":"CCMSLIB00000426011","spectrum_index":885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00283-481 D-Ribose","exact_mass":150.053,"inchikey":"HMFHBZSHGGEWLO-SOOFDHNKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@H]1OC(O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426012","spectrum_index":886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00904-1287 Citrulline","exact_mass":175.096,"inchikey":"RHGKLRLOHDJJDR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.104,"smiles":"N[C@@H](CCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426015","spectrum_index":887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01184-1453 Methyl propenyl ketone","exact_mass":84.0575,"inchikey":"LABTWGUMFABVFG-ONEGZZNKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":85.0653,"smiles":"C\\C=C\\C(C)=O","spectrum_id":"CCMSLIB00000426016","spectrum_index":888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01227-1473 5-Thymidylic acid","exact_mass":322.057,"inchikey":"GYOZYWVXFNDGLU-XLPZGREQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":323.064,"smiles":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426017","spectrum_index":889},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00744-1056 Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":133.014,"smiles":"OC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426018","spectrum_index":890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00193-311 Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":193.035,"smiles":"OC(C(CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426019","spectrum_index":891},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00138-211 Glycocholic acid","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-MZMBZMQMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":464.301,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426020","spectrum_index":892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00562-787 Creatinine","exact_mass":113.059,"inchikey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":114.067,"smiles":"CN1CC(=O)NC1=N","spectrum_id":"CCMSLIB00000426022","spectrum_index":893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60243-1569 Putrescine","exact_mass":88.1001,"inchikey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.1079,"smiles":"NCCCCN","spectrum_id":"CCMSLIB00000426023","spectrum_index":894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01413-1567 Citicoline","exact_mass":488.107,"inchikey":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":489.115,"smiles":"C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O","spectrum_id":"CCMSLIB00000426024","spectrum_index":895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00408-623 2-Methyl-3-ketovaleric acid","exact_mass":130.063,"inchikey":"QTLYPQZWYOHATR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(=O)C(C)C(O)=O","spectrum_id":"CCMSLIB00000426028","spectrum_index":896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00592-817 Glucosamine 6-sulfate","exact_mass":259.036,"inchikey":"MTDHILKWIRSIHB-QZABAPFNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.044,"smiles":"N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426029","spectrum_index":897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00299-507 Xanthosine","exact_mass":284.076,"inchikey":"UBORTCNDUKBEOP-UUOKFMHZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":285.083,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O","spectrum_id":"CCMSLIB00000426030","spectrum_index":898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01891-1800 m-Aminobenzoic acid","exact_mass":137.048,"inchikey":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=CC(=C1)C(O)=O","spectrum_id":"CCMSLIB00000426031","spectrum_index":899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02467-2111 A-Ketoglutaric acid oxime","exact_mass":161.032,"inchikey":"RSXBEVMDACDZRB-ZZXKWVIFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.04,"smiles":"O\\N=C(/CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426032","spectrum_index":900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00153-237 Estriol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZXXIGWHRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426035","spectrum_index":901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00288-486 Uridine 5'-monophosphate","exact_mass":324.036,"inchikey":"DJJCXFVJDGTHFX-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":325.044,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426036","spectrum_index":902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02339-2065 5-Methoxytryptophan","exact_mass":234.1,"inchikey":"KVNPSKDDJARYKK-JTQLQIEISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":235.108,"smiles":"COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426037","spectrum_index":903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00191-306 L-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426038","spectrum_index":904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00832-1181 Capryloylglycine","exact_mass":201.136,"inchikey":"SAVLIIGUQOSOEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":202.144,"smiles":"CCCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426039","spectrum_index":905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00715-1000 Kynurenic acid","exact_mass":189.043,"inchikey":"HCZHHEIFKROPDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.05,"smiles":"OC(=O)C1=CC(=O)C2=CC=CC=C2N1","spectrum_id":"CCMSLIB00000426041","spectrum_index":906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00913-1300 Vanillactic acid","exact_mass":212.068,"inchikey":"SVYIZYRTOYHQRE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":213.076,"smiles":"COC1=CC(CC(O)C(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000426043","spectrum_index":907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01893-1805 Alpha-Tocopherol","exact_mass":430.381,"inchikey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":431.389,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C","spectrum_id":"CCMSLIB00000426044","spectrum_index":908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01491-1610 Pyridoxal 5'-phosphate","exact_mass":247.025,"inchikey":"NGVDGCNFYWLIFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":248.032,"smiles":"CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O","spectrum_id":"CCMSLIB00000426045","spectrum_index":909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01294-1505 2,3-Diphosphoglyceric acid","exact_mass":265.959,"inchikey":"XOHUEYCVLUUEJJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":266.967,"smiles":"OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426046","spectrum_index":910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01721-1678 DL-O-Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"NC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426048","spectrum_index":911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00207-336 Oleic acid","exact_mass":282.256,"inchikey":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426049","spectrum_index":912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00156-240 L-Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":135.029,"smiles":"O[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426050","spectrum_index":913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01852-1717 All-trans-retinoic acid","exact_mass":300.209,"inchikey":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.217,"smiles":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O","spectrum_id":"CCMSLIB00000426051","spectrum_index":914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00072-117 cis-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-IWQZZHSRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426052","spectrum_index":915},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00357-575 3-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"WHBMMWSBFZVSSR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CC(O)CC(O)=O","spectrum_id":"CCMSLIB00000426053","spectrum_index":916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01833-1688 Aminopterin","exact_mass":440.156,"inchikey":"TVZGACDUOSZQKY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":441.163,"smiles":"NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1","spectrum_id":"CCMSLIB00000426054","spectrum_index":917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00549-775 Gamma-Butyrolactone","exact_mass":86.0368,"inchikey":"YEJRWHAVMIAJKC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":87.0446,"smiles":"O=C1CCCO1","spectrum_id":"CCMSLIB00000426055","spectrum_index":918},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03075-2193 Flavone","exact_mass":222.068,"inchikey":"VHBFFQKBGNRLFZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":221.06,"smiles":"O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426056","spectrum_index":919},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00634-866 Citraconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-IHWYPQMZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426057","spectrum_index":920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01942-1901 Phenylpropanolamine","exact_mass":151.1,"inchikey":"DLNKOYKMWOXYQA-VXNVDRBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.108,"smiles":"C[C@@H](N)[C@@H](O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426058","spectrum_index":921},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00202-327 Methylmalonic acid","exact_mass":118.027,"inchikey":"ZIYVHBGGAOATLY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.019,"smiles":"CC(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426060","spectrum_index":922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00339-546 2-Methylbutyrylglycine","exact_mass":159.09,"inchikey":"HOACIBQKYRHBOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CCC(C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426061","spectrum_index":923},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00448-654 Adipic acid","exact_mass":146.058,"inchikey":"WNLRTRBMVRJNCN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)CCCCC(O)=O","spectrum_id":"CCMSLIB00000426062","spectrum_index":924},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00888-1251 Undecanedioic acid","exact_mass":216.136,"inchikey":"LWBHHRRTOZQPDM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":215.128,"smiles":"OC(=O)CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426063","spectrum_index":925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60150-2177 Cysteamine","exact_mass":77.0299,"inchikey":"UFULAYFCSOUIOV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":78.0377,"smiles":"NCCS","spectrum_id":"CCMSLIB00000426064","spectrum_index":926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB12127-2505 (R)-2-Benzylsuccinate","exact_mass":208.074,"inchikey":"GTOFKXZQQDSVFH-VIFPVBQESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.081,"smiles":"OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426065","spectrum_index":927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00033-55 Carnosine","exact_mass":226.107,"inchikey":"CQOVPNPJLQNMDC-ZETCQYMHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.114,"smiles":"NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O","spectrum_id":"CCMSLIB00000426066","spectrum_index":928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00273-480 Thymidine","exact_mass":242.09,"inchikey":"IQFYYKKMVGJFEH-XLPZGREQSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":243.098,"smiles":"CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426067","spectrum_index":929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05806-2453 Gamma-terpinene","exact_mass":136.125,"inchikey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(C)C1=CCC(C)=CC1","spectrum_id":"CCMSLIB00000426068","spectrum_index":930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00689-955 Isocaproic acid","exact_mass":116.084,"inchikey":"FGKJLKRYENPLQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.092,"smiles":"CC(C)CCC(O)=O","spectrum_id":"CCMSLIB00000426070","spectrum_index":931},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00134-207 Fumaric acid","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-OWOJBTEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":115.003,"smiles":"OC(=O)\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426071","spectrum_index":932},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00434-637 Homoveratric acid","exact_mass":196.074,"inchikey":"WUAXWQRULBZETB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":195.066,"smiles":"COC1=CC=C(CC(O)=O)C=C1OC","spectrum_id":"CCMSLIB00000426072","spectrum_index":933},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00127-193 D-Glucuronic acid","exact_mass":194.043,"inchikey":"AEMOLEFTQBMNLQ-WAXACMCWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":193.035,"smiles":"O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000426073","spectrum_index":934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01173-1450 5'-Methylthioadenosine","exact_mass":297.09,"inchikey":"WUUGFSXJNOTRMR-IOSLPCCCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":298.097,"smiles":"CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N","spectrum_id":"CCMSLIB00000426074","spectrum_index":935},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00321-534 2-Hydroxyadipic acid","exact_mass":162.053,"inchikey":"OTTXIFWBPRRYOG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":161.045,"smiles":"OC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426075","spectrum_index":936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00032-53 7-Dehydrocholesterol","exact_mass":384.339,"inchikey":"UCTLRSWJYQTBFZ-DDPQNLDTSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":385.347,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426076","spectrum_index":937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00351-564 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid","exact_mass":118.063,"inchikey":"VEXDRERIMPLZLU-IUYQGCFVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"C[C@@H](O)[C@H](C)C(O)=O","spectrum_id":"CCMSLIB00000426078","spectrum_index":938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00050-82 Adenosine","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":268.105,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426079","spectrum_index":939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05801-2449 Kaempferol","exact_mass":286.048,"inchikey":"IYRMWMYZSQPJKC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.056,"smiles":"OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O","spectrum_id":"CCMSLIB00000426080","spectrum_index":940},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00226-373 Orotic acid","exact_mass":156.017,"inchikey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":155.009,"smiles":"OC(=O)C1=CC(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000426081","spectrum_index":941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00012-19 Deoxyuridine","exact_mass":228.075,"inchikey":"MXHRCPNRJAMMIM-SHYZEUOFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":229.082,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426082","spectrum_index":942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03134-2202 Biocytin","exact_mass":372.183,"inchikey":"BAQMYDQNMFBZNA-MNXVOIDGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.191,"smiles":"[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2","spectrum_id":"CCMSLIB00000426083","spectrum_index":943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01167-1442 Pyruvaldehyde","exact_mass":72.0211,"inchikey":"AIJULSRZWUXGPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.029,"smiles":"CC(=O)C=O","spectrum_id":"CCMSLIB00000426084","spectrum_index":944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01049-1401 Gamma-Glutamylcysteine","exact_mass":250.062,"inchikey":"RITKHVBHSGLULN-WHFBIAKZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":251.07,"smiles":"N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426085","spectrum_index":945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01065-1410 2-Hydroxyphenethylamine","exact_mass":137.084,"inchikey":"ULSIYEODSMZIPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCC(O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426087","spectrum_index":946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06088-2469 Scyllitol","exact_mass":180.063,"inchikey":"CDAISMWEOUEBRE-NIPYSYMMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426088","spectrum_index":947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00341-550 2-Octenedioic acid","exact_mass":172.074,"inchikey":"BNTPVRGYUHJFHN-HWKANZROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426089","spectrum_index":948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03355-2263 5-Aminopentanoic acid","exact_mass":117.079,"inchikey":"JJMDCOVWQOJGCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"NCCCCC(O)=O","spectrum_id":"CCMSLIB00000426090","spectrum_index":949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03331-2247 1-Methyladenosine","exact_mass":281.112,"inchikey":"GFYLSDSUCHVORB-IOSLPCCCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":282.12,"smiles":"CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N","spectrum_id":"CCMSLIB00000426091","spectrum_index":950},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00190-302 L-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426092","spectrum_index":951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00676-937 L-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-ZBHICJROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426093","spectrum_index":952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00899-1276 Androstanedione","exact_mass":288.209,"inchikey":"RAJWOBJTTGJROA-WZNAKSSCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426094","spectrum_index":953},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00139-214 Glyceric acid","exact_mass":106.027,"inchikey":"RBNPOMFGQQGHHO-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":105.019,"smiles":"OC[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426095","spectrum_index":954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01843-1695 N-Acryloylglycine","exact_mass":129.043,"inchikey":"LZCXCXDOGAEFQX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)CNC(=O)C=C","spectrum_id":"CCMSLIB00000426096","spectrum_index":955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00766-1104 N-Acetyl-L-alanine","exact_mass":131.058,"inchikey":"KTHDTJVBEPMMGL-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"C[C@H](NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000426097","spectrum_index":956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06115-2472 Benzaldehyde","exact_mass":106.042,"inchikey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":107.05,"smiles":"O=CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426098","spectrum_index":957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00143-215 D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-PHYPRBDBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426101","spectrum_index":958},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00733-1036 Hyodeoxycholic acid","exact_mass":392.293,"inchikey":"DGABKXLVXPYZII-CDONHWFASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426103","spectrum_index":959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02017-1949 1-Phenylethylamine","exact_mass":121.089,"inchikey":"RQEUFEKYXDPUSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.097,"smiles":"CC(N)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426104","spectrum_index":960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00731-1031 Cysteine-S-sulfate","exact_mass":200.977,"inchikey":"NOKPBJYHPHHWAN-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.984,"smiles":"N[C@@H](CSS(O)(=O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426105","spectrum_index":961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01266-1499 L-Sorbose","exact_mass":180.063,"inchikey":"LKDRXBCSQODPBY-BGPJRJDNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426106","spectrum_index":962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00197-321 Indoleacetic acid","exact_mass":175.063,"inchikey":"SEOVTRFCIGRIMH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.071,"smiles":"OC(=O)CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000426108","spectrum_index":963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04983-2423 Dimethyl sulfone","exact_mass":94.0089,"inchikey":"HHVIBTZHLRERCL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":95.0167,"smiles":"CS(C)(=O)=O","spectrum_id":"CCMSLIB00000426109","spectrum_index":964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02322-2055 Cadaverine","exact_mass":102.116,"inchikey":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.124,"smiles":"NCCCCCN","spectrum_id":"CCMSLIB00000426110","spectrum_index":965},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00674-933 PA(16:0/16:0)","exact_mass":648.473,"inchikey":"PORPENFLTBBHSG-MGBGTMOVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":647.465,"smiles":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000426111","spectrum_index":966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01786-1682 Ethenodeoxyadenosine","exact_mass":275.102,"inchikey":"XQQIMTUYVDUWKJ-DJLDLDEBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":276.11,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21","spectrum_id":"CCMSLIB00000426112","spectrum_index":967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01873-1764 Isobutyric acid","exact_mass":88.0524,"inchikey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(C)C(O)=O","spectrum_id":"CCMSLIB00000426113","spectrum_index":968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00374-589 17-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-CEGNMAFCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426114","spectrum_index":969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00473-690 6-Dimethylaminopurine","exact_mass":163.086,"inchikey":"BVIAOQMSVZHOJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.094,"smiles":"CN(C)C1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000426115","spectrum_index":970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01871-1759 Epicatechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-UKRRQHHQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.087,"smiles":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426116","spectrum_index":971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00405-615 2-Methoxyestradiol","exact_mass":302.188,"inchikey":"CQOQDQWUFQDJMK-SSTWWWIQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.196,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000426117","spectrum_index":972},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01151-1436 Allose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-HOWGCPQDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.056,"smiles":"[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","spectrum_id":"CCMSLIB00000426118","spectrum_index":973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02339-2064 5-Methoxytryptophan","exact_mass":234.1,"inchikey":"KVNPSKDDJARYKK-JTQLQIEISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":235.108,"smiles":"COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426119","spectrum_index":974},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00703-983 Mandelic acid","exact_mass":152.047,"inchikey":"IWYDHOAUDWTVEP-ZETCQYMHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"O[C@H](C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426120","spectrum_index":975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00828-1179 Ureidosuccinic acid","exact_mass":176.043,"inchikey":"HLKXYZVTANABHZ-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.051,"smiles":"NC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426121","spectrum_index":976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00791-1127 L-Octanoylcarnitine","exact_mass":287.21,"inchikey":"CXTATJFJDMJMIY-CYBMUJFWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":288.217,"smiles":"CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426123","spectrum_index":977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00038-65 Dihydrobiopterin","exact_mass":239.102,"inchikey":"FEMXZDUTFRTWPE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":240.11,"smiles":"CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O","spectrum_id":"CCMSLIB00000426124","spectrum_index":978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00900-1278 Ergocalciferol","exact_mass":396.339,"inchikey":"MECHNRXZTMCUDQ-RKHKHRCZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C","spectrum_id":"CCMSLIB00000426125","spectrum_index":979},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00484-703 Vanillic acid","exact_mass":168.042,"inchikey":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":167.034,"smiles":"COC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000426126","spectrum_index":980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01254-1485 Glucosamine 6-phosphate","exact_mass":259.046,"inchikey":"XHMJOUIAFHJHBW-UKFBFLRUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.054,"smiles":"N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426127","spectrum_index":981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00026-47 Ureidopropionic acid","exact_mass":132.053,"inchikey":"JSJWCHRYRHKBBW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"NC(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000426128","spectrum_index":982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00742-1055 Homocysteine","exact_mass":135.035,"inchikey":"FFFHZYDWPBMWHY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"NC(CCS)C(O)=O","spectrum_id":"CCMSLIB00000426129","spectrum_index":983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00159-250 L-Phenylalanine","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426130","spectrum_index":984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00071-114 Deoxyinosine","exact_mass":252.086,"inchikey":"VGONTNSXDCQUGY-RRKCRQDMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":253.094,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000426131","spectrum_index":985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00189-298 Inosine triphosphate","exact_mass":507.98,"inchikey":"HAEJPQIATWHALX-KQYNXXCUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":508.988,"smiles":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000426132","spectrum_index":986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00070-113 Pipecolic acid","exact_mass":129.079,"inchikey":"HXEACLLIILLPRG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.087,"smiles":"OC(=O)C1CCCCN1","spectrum_id":"CCMSLIB00000426133","spectrum_index":987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00954-1348 trans-Ferulic acid","exact_mass":194.058,"inchikey":"KSEBMYQBYZTDHS-HWKANZROSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.066,"smiles":"COC1=C(O)C=CC(\\C=C\\C(O)=O)=C1","spectrum_id":"CCMSLIB00000426134","spectrum_index":988},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00620-838 Glutaconic acid","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)C\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426135","spectrum_index":989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03320-2243 Indole-3-carboxylic acid","exact_mass":161.048,"inchikey":"KMAKOBLIOCQGJP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.055,"smiles":"OC(=O)C1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426136","spectrum_index":990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00263-458 Phosphoenolpyruvic acid","exact_mass":167.982,"inchikey":"DTBNBXWJWCWCIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.99,"smiles":"OC(=O)C(=C)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426137","spectrum_index":991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00929-1321 L-Tryptophan","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":205.098,"smiles":"N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","spectrum_id":"CCMSLIB00000426138","spectrum_index":992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00068-109 Epinephrine","exact_mass":183.09,"inchikey":"UCTWMZQNUQWSLP-VIFPVBQESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"CNC[C@H](O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426140","spectrum_index":993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01107-1424 7-Methylguanosine","exact_mass":298.115,"inchikey":"OGHAROSJZRTIOK-KQYNXXCUSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.123,"smiles":"CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2","spectrum_id":"CCMSLIB00000426141","spectrum_index":994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04812-2403 2,5-Furandicarboxylic acid","exact_mass":156.006,"inchikey":"CHTHALBTIRVDBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.014,"smiles":"OC(=O)C1=CC=C(O1)C(O)=O","spectrum_id":"CCMSLIB00000426142","spectrum_index":995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01046-1399 Cotinine","exact_mass":176.095,"inchikey":"UIKROCXWUNQSPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"CN1C(CCC1=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426143","spectrum_index":996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00749-1070 Mesaconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-NSCUHMNNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.034,"smiles":"C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426144","spectrum_index":997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01186-1456 N1-Acetylspermine","exact_mass":244.226,"inchikey":"GUNURVWAJRRUAV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.234,"smiles":"CC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000426145","spectrum_index":998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60263-1224 Histamium","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CN=CN1","spectrum_id":"CCMSLIB00000426146","spectrum_index":999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00175-277 Inosinic acid","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-KQYNXXCUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":349.055,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","spectrum_id":"CCMSLIB00000426147","spectrum_index":1000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00001-2 1-Methylhistidine","exact_mass":169.085,"inchikey":"BRMWTNUJHUMWMS-LURJTMIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC(C[C@H](N)C(O)=O)=C1","spectrum_id":"CCMSLIB00000426148","spectrum_index":1001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00905-1290 Deoxyadenosine monophosphate","exact_mass":331.068,"inchikey":"KHWCHTKSEGGWEX-RRKCRQDMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":332.076,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000426149","spectrum_index":1002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02390-2093 3-Cresotinic acid","exact_mass":152.047,"inchikey":"WHSXTWFYRGOBGO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=C(O)C(=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426150","spectrum_index":1003},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00500-718 4-Hydroxybenzoic acid","exact_mass":138.032,"inchikey":"FJKROLUGYXJWQN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":137.024,"smiles":"OC(=O)C1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426151","spectrum_index":1004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01257-1490 Spermidine","exact_mass":145.158,"inchikey":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.166,"smiles":"NCCCCNCCCN","spectrum_id":"CCMSLIB00000426152","spectrum_index":1005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11751-2504 3-Methoxybenzenepropanoic acid","exact_mass":180.079,"inchikey":"BJJQJLOZWBZEGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.086,"smiles":"COC1=CC(CCC(O)=O)=CC=C1","spectrum_id":"CCMSLIB00000426153","spectrum_index":1006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01850-1713 Verapamil","exact_mass":454.283,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":455.291,"smiles":"COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1","spectrum_id":"CCMSLIB00000426156","spectrum_index":1007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00574-802 L-Cysteine","exact_mass":121.02,"inchikey":"XUJNEKJLAYXESH-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.028,"smiles":"N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000426157","spectrum_index":1008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02078-1989 Cyanate","exact_mass":41.998,"inchikey":"XLJMAIOERFSOGZ-UHFFFAOYSA-M","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":43.0058,"smiles":"[O-]C#N","spectrum_id":"CCMSLIB00000426158","spectrum_index":1009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00148-221 L-Glutamic acid","exact_mass":147.053,"inchikey":"WHUUTDBJXJRKMK-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"N[C@@H](CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426159","spectrum_index":1010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01857-1726 1,3-Dimethyluric acid","exact_mass":196.06,"inchikey":"OTSBKHHWSQYEHK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.067,"smiles":"CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000426160","spectrum_index":1011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00355-567 3-Hydroxymethylglutaric acid","exact_mass":162.053,"inchikey":"NPOAOTPXWNWTSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"CC(O)(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426161","spectrum_index":1012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04999-2430 Loperamide","exact_mass":476.223,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426162","spectrum_index":1013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01916-1831 Azythromycin","exact_mass":748.509,"inchikey":"MQTOSJVFKKJCRP-HHZDEWPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":749.516,"smiles":"CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O","spectrum_id":"CCMSLIB00000426163","spectrum_index":1014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01904-1822 3-Nitrotyrosine","exact_mass":226.059,"inchikey":"FBTSQILOGYXGMD-LURJTMIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.067,"smiles":"N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O","spectrum_id":"CCMSLIB00000426164","spectrum_index":1015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03243-2218 Acetoin","exact_mass":88.0524,"inchikey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(O)C(C)=O","spectrum_id":"CCMSLIB00000426165","spectrum_index":1016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01160-1440 Tricosanoic acid","exact_mass":354.35,"inchikey":"XEZVDURJDFGERA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.358,"smiles":"CCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426166","spectrum_index":1017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00452-661 L-Alpha-aminobutyric acid","exact_mass":103.063,"inchikey":"QWCKQJZIFLGMSD-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426167","spectrum_index":1018},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01586-1659 Glucose 1-phosphate","exact_mass":260.03,"inchikey":"HXXFSFRBOHSIMQ-GASJEMHNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":259.022,"smiles":"OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426168","spectrum_index":1019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00064-106 Creatine","exact_mass":131.069,"inchikey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.077,"smiles":"CN(CC(O)=O)C(N)=N","spectrum_id":"CCMSLIB00000426169","spectrum_index":1020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01915-1828 Alendronic acid","exact_mass":249.017,"inchikey":"OGSPWJRAVKPPFI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":250.025,"smiles":"NCCCC(O)(P(O)(O)=O)P(O)(O)=O","spectrum_id":"CCMSLIB00000426170","spectrum_index":1021},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00139-212 Glyceric acid","exact_mass":106.027,"inchikey":"RBNPOMFGQQGHHO-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":105.019,"smiles":"OC[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426171","spectrum_index":1022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01928-1863 Hydrochlorothiazide","exact_mass":296.964,"inchikey":"JZUFKLXOESDKRF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.972,"smiles":"NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1","spectrum_id":"CCMSLIB00000426172","spectrum_index":1023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00056-91 Beta-Alanine","exact_mass":89.0477,"inchikey":"UCMIRNVEIXFBKS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"NCCC(O)=O","spectrum_id":"CCMSLIB00000426173","spectrum_index":1024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00306-522 Tyramine","exact_mass":137.084,"inchikey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426174","spectrum_index":1025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02511-2114 3,4,5-Trimethoxycinnamic acid","exact_mass":238.084,"inchikey":"YTFVRYKNXDADBI-SNAWJCMRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":239.092,"smiles":"COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC","spectrum_id":"CCMSLIB00000426175","spectrum_index":1026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00239-404 Pyridoxine","exact_mass":169.074,"inchikey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"CC1=NC=C(CO)C(CO)=C1O","spectrum_id":"CCMSLIB00000426176","spectrum_index":1027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB31629-329 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426178","spectrum_index":1028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01129-1429 N-Acetylmannosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-OZRXBMAMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O","spectrum_id":"CCMSLIB00000426179","spectrum_index":1029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03282-2228 1-Methylguanine","exact_mass":165.065,"inchikey":"RFLVMTUMFYRZCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.073,"smiles":"CN1C(N)=NC2=C(NC=N2)C1=O","spectrum_id":"CCMSLIB00000426180","spectrum_index":1030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00735-1042 Hydroxyphenylacetylglycine","exact_mass":209.069,"inchikey":"CPPDWYIPKSSNNM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":210.077,"smiles":"OC(=O)CNC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426181","spectrum_index":1031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01850-1712 Verapamil","exact_mass":454.283,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":455.291,"smiles":"COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1","spectrum_id":"CCMSLIB00000426184","spectrum_index":1032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00248-425 Thyroxine","exact_mass":776.687,"inchikey":"XUIIKFGFIJCVMT-LBPRGKRZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":777.695,"smiles":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426185","spectrum_index":1033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00325-538 3-Hydroxysuberic acid","exact_mass":190.084,"inchikey":"ARJZZFJXSNJKGR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.092,"smiles":"OC(CCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426186","spectrum_index":1034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01432-1579 Agmatine","exact_mass":130.122,"inchikey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.13,"smiles":"NCCCCNC(N)=N","spectrum_id":"CCMSLIB00000426187","spectrum_index":1035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01296-1509 Maltotetraose","exact_mass":666.222,"inchikey":"LUEWUZLMQUOBSB-AYQJAVFRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426189","spectrum_index":1036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00873-1233 4-Methylcatechol","exact_mass":124.052,"inchikey":"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":125.06,"smiles":"CC1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426190","spectrum_index":1037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00962-1367 Lipoamide","exact_mass":205.06,"inchikey":"FCCDDURTIIUXBY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.067,"smiles":"NC(=O)CCCCC1CCSS1","spectrum_id":"CCMSLIB00000426191","spectrum_index":1038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00842-1189 Quinaldic acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)C1=NC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000426192","spectrum_index":1039},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00509-730 Senecioic acid","exact_mass":100.052,"inchikey":"YYPNJNDODFVZLE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":99.0446,"smiles":"CC(C)=CC(O)=O","spectrum_id":"CCMSLIB00000426193","spectrum_index":1040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00271-474 Sarcosine","exact_mass":89.0477,"inchikey":"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"CNCC(O)=O","spectrum_id":"CCMSLIB00000426194","spectrum_index":1041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03375-2276 D-Limonene","exact_mass":136.125,"inchikey":"XMGQYMWWDOXHJM-SNVBAGLBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(=C)[C@H]1CCC(C)=CC1","spectrum_id":"CCMSLIB00000426195","spectrum_index":1042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00210-341 Pantothenic acid","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":220.118,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000426196","spectrum_index":1043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00085-135 Deoxyguanosine","exact_mass":267.097,"inchikey":"YKBGVTZYEHREMT-KVQBGUIXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":268.105,"smiles":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1","spectrum_id":"CCMSLIB00000426197","spectrum_index":1044},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03828-2345 D-Pantethine","exact_mass":554.244,"inchikey":"DJWYOLJPSHDSAL-ROUUACIJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":553.237,"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO","spectrum_id":"CCMSLIB00000426198","spectrum_index":1045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01294-1504 2,3-Diphosphoglyceric acid","exact_mass":265.959,"inchikey":"XOHUEYCVLUUEJJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":266.967,"smiles":"OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426199","spectrum_index":1046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00247-421 Sorbitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-JGWLITMVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426200","spectrum_index":1047},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00094-144 Citric acid","exact_mass":192.027,"inchikey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"OC(=O)CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426201","spectrum_index":1048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02511-2113 3,4,5-Trimethoxycinnamic acid","exact_mass":238.084,"inchikey":"YTFVRYKNXDADBI-SNAWJCMRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":239.092,"smiles":"COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC","spectrum_id":"CCMSLIB00000426202","spectrum_index":1049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00753-1079 3-Hexanone","exact_mass":100.089,"inchikey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":101.097,"smiles":"CCCC(=O)CC","spectrum_id":"CCMSLIB00000426203","spectrum_index":1050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00734-1038 Indoleacrylic acid","exact_mass":187.063,"inchikey":"SXOUIMVOMIGLHO-AATRIKPKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":188.071,"smiles":"OC(=O)\\C=C\\C1=CC2=C(N1)C=CC=C2","spectrum_id":"CCMSLIB00000426204","spectrum_index":1051},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00407-618 2-Hydroxy-3-methylbutyric acid","exact_mass":118.063,"inchikey":"NGEWQZIDQIYUNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.055,"smiles":"CC(C)C(O)C(O)=O","spectrum_id":"CCMSLIB00000426205","spectrum_index":1052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02649-2119 Erythrose","exact_mass":120.042,"inchikey":"FMAORJIQYMIRHF-HERZVMAMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.05,"smiles":"O[C@@H]1COC(O)[C@@H]1O","spectrum_id":"CCMSLIB00000426206","spectrum_index":1053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01149-1435 5-Aminolevulinic acid","exact_mass":131.058,"inchikey":"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"NCC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426207","spectrum_index":1054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00263-459 Phosphoenolpyruvic acid","exact_mass":167.982,"inchikey":"DTBNBXWJWCWCIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.99,"smiles":"OC(=O)C(=C)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426208","spectrum_index":1055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01896-1815 5-Methoxytryptophol","exact_mass":191.095,"inchikey":"QLWKTGDEPLRFAT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.102,"smiles":"COC1=CC=C2NC=C(CCO)C2=C1","spectrum_id":"CCMSLIB00000426209","spectrum_index":1056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00071-116 Deoxyinosine","exact_mass":252.086,"inchikey":"VGONTNSXDCQUGY-RRKCRQDMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":253.094,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000426210","spectrum_index":1057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02006-1945 2,3-Diaminopropionic acid","exact_mass":104.059,"inchikey":"PECYZEOJVXMISF-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":105.066,"smiles":"NC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426211","spectrum_index":1058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60151-372 O-Phosphoethanolamine","exact_mass":141.019,"inchikey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.027,"smiles":"NCCOP(O)(O)=O","spectrum_id":"CCMSLIB00000426212","spectrum_index":1059},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00008-11 2-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"AFENDNXGAFYKQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CCC(O)C(O)=O","spectrum_id":"CCMSLIB00000426213","spectrum_index":1060},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00622-845 Ethylmalonic acid","exact_mass":132.042,"inchikey":"UKFXDFUAPNAMPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.034,"smiles":"CCC(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426214","spectrum_index":1061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00444-648 3-Furoic acid","exact_mass":112.016,"inchikey":"IHCCAYCGZOLTEU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.024,"smiles":"OC(=O)C1=COC=C1","spectrum_id":"CCMSLIB00000426215","spectrum_index":1062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00529-750 5-Dodecenoic acid","exact_mass":198.162,"inchikey":"IJBFSOLHRKELLR-FPLPWBNLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":199.17,"smiles":"CCCCCC\\C=C/CCCC(O)=O","spectrum_id":"CCMSLIB00000426216","spectrum_index":1063},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00653-893 Cholesterol sulfate","exact_mass":466.312,"inchikey":"BHYOQNUELFTYRT-DPAQBDIFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":465.304,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000426217","spectrum_index":1064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00341-549 2-Octenedioic acid","exact_mass":172.074,"inchikey":"BNTPVRGYUHJFHN-HWKANZROSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426218","spectrum_index":1065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00975-1374 Trehalose","exact_mass":342.116,"inchikey":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426219","spectrum_index":1066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00479-696 3-Methylhistidine","exact_mass":169.085,"inchikey":"JDHILDINMRGULE-LURJTMIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC=C1C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426220","spectrum_index":1067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03355-2264 5-Aminopentanoic acid","exact_mass":117.079,"inchikey":"JJMDCOVWQOJGCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"NCCCCC(O)=O","spectrum_id":"CCMSLIB00000426221","spectrum_index":1068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00300-510 Uracil","exact_mass":112.027,"inchikey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.035,"smiles":"O=C1NC=CC(=O)N1","spectrum_id":"CCMSLIB00000426222","spectrum_index":1069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00338-543 2-Hydroxyestradiol","exact_mass":288.173,"inchikey":"DILDHNKDVHLEQB-XSSYPUMDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000426223","spectrum_index":1070},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03332-2248 3-Methoxy-4-Hydroxyphenylglycol sulfate","exact_mass":264.03,"inchikey":"SBKADJXSGGTEPN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":263.023,"smiles":"COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000426224","spectrum_index":1071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01065-1409 2-Hydroxyphenethylamine","exact_mass":137.084,"inchikey":"ULSIYEODSMZIPX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCC(O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426225","spectrum_index":1072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00125-188 Glutathione","exact_mass":307.084,"inchikey":"RWSXRVCMGQZWBV-WDSKDSINSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.092,"smiles":"N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426226","spectrum_index":1073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00092-141 Dimethylglycine","exact_mass":103.063,"inchikey":"FFDGPVCHZBVARC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CN(C)CC(O)=O","spectrum_id":"CCMSLIB00000426228","spectrum_index":1074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00095-148 Cytidine monophosphate","exact_mass":323.052,"inchikey":"IERHLVCPSMICTF-XVFCMESISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":324.06,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426229","spectrum_index":1075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00163-258 D-Maltose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-DKBJLJRDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426230","spectrum_index":1076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00860-1216 Phenylpropionylglycine","exact_mass":207.09,"inchikey":"YEIQSAXUPKPPBN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"OC(=O)CNC(=O)CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426231","spectrum_index":1077},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00707-990 4-Hydroxyphenylpyruvic acid","exact_mass":180.042,"inchikey":"KKADPXVIOXHVKN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.034,"smiles":"OC(=O)C(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426232","spectrum_index":1078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01844-1698 Methylsuccinic acid","exact_mass":132.042,"inchikey":"WXUAQHNMJWJLTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426233","spectrum_index":1079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01101-1421 p-Anisic acid","exact_mass":152.047,"inchikey":"ZEYHEAKUIGZSGI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"COC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426234","spectrum_index":1080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01397-1555 Guanosine monophosphate","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UUOKFMHZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":364.066,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000426235","spectrum_index":1081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01830-1685 Progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.232,"smiles":"[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426236","spectrum_index":1082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00338-545 2-Hydroxyestradiol","exact_mass":288.173,"inchikey":"DILDHNKDVHLEQB-XSSYPUMDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000426237","spectrum_index":1083},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00223-367 Oxalacetic acid","exact_mass":132.006,"inchikey":"KHPXUQMNIQBQEV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":130.998,"smiles":"OC(=O)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426238","spectrum_index":1084},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02428-2105 Terephthalic acid","exact_mass":166.027,"inchikey":"KKEYFWRCBNTPAC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":165.019,"smiles":"OC(=O)C1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426240","spectrum_index":1085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02006-1944 2,3-Diaminopropionic acid","exact_mass":104.059,"inchikey":"PECYZEOJVXMISF-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":105.066,"smiles":"NC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426241","spectrum_index":1086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00781-1111 N-Acetylgalactosamine 4-sulphate","exact_mass":301.047,"inchikey":"WHCJUIFHMJFEFZ-UIAUGNHASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.055,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O","spectrum_id":"CCMSLIB00000426242","spectrum_index":1087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00812-1162 N-Acetyl-L-aspartic acid","exact_mass":175.048,"inchikey":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.056,"smiles":"CC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426243","spectrum_index":1088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00036-60 Taurocholic acid","exact_mass":515.292,"inchikey":"WBWWGRHZICKQGZ-BKXUXKPJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":516.299,"smiles":"[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000426244","spectrum_index":1089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60125-2076 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426245","spectrum_index":1090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05806-2451 Gamma-terpinene","exact_mass":136.125,"inchikey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(C)C1=CCC(C)=CC1","spectrum_id":"CCMSLIB00000426246","spectrum_index":1091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00734-1040 Indoleacrylic acid","exact_mass":187.063,"inchikey":"SXOUIMVOMIGLHO-AATRIKPKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":188.071,"smiles":"OC(=O)\\C=C\\C1=CC2=C(N1)C=CC=C2","spectrum_id":"CCMSLIB00000426247","spectrum_index":1092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00151-232 Estradiol","exact_mass":272.178,"inchikey":"VOXZDWNPVJITMN-ZBRFXRBCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":273.185,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426248","spectrum_index":1093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00720-1011 Levulinic acid","exact_mass":116.047,"inchikey":"JOOXCMJARBKPKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.055,"smiles":"CC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426249","spectrum_index":1094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02212-2035 Arachidic acid","exact_mass":312.303,"inchikey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.311,"smiles":"CCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426250","spectrum_index":1095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01296-1508 Maltotetraose","exact_mass":666.222,"inchikey":"LUEWUZLMQUOBSB-AYQJAVFRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426251","spectrum_index":1096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02229-2040 3-Phenoxypropionic acid","exact_mass":166.063,"inchikey":"BUSOTUQRURCMCM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCOC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426252","spectrum_index":1097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00124-183 Fructose 6-phosphate","exact_mass":260.03,"inchikey":"GSXOAOHZAIYLCY-HSUXUTPPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000426253","spectrum_index":1098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00055-89 Cellobiose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-QRZGKKJRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426254","spectrum_index":1099},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00707-992 4-Hydroxyphenylpyruvic acid","exact_mass":180.042,"inchikey":"KKADPXVIOXHVKN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.034,"smiles":"OC(=O)C(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426255","spectrum_index":1100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00194-313 Anserine","exact_mass":240.122,"inchikey":"MYYIAHXIVFADCU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O","spectrum_id":"CCMSLIB00000426256","spectrum_index":1101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02339-2066 5-Methoxytryptophan","exact_mass":234.1,"inchikey":"KVNPSKDDJARYKK-JTQLQIEISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":235.108,"smiles":"COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426257","spectrum_index":1102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00131-201 Glycerol","exact_mass":92.0473,"inchikey":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":93.0552,"smiles":"OCC(O)CO","spectrum_id":"CCMSLIB00000426258","spectrum_index":1103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00193-312 Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":193.035,"smiles":"OC(C(CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426259","spectrum_index":1104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03012-2183 Aniline","exact_mass":93.0578,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":94.0657,"smiles":"NC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426260","spectrum_index":1105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB0002308 Hydroxocobalamin","exact_mass":1346.36,"inchikey":"YOZNUFWCRFCGIH-WZHZPDAFSA-K","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":1347.36,"smiles":"[N+]1=2[Co-3]345([N+]6=C7[C@H]([C@@](CC(=O)N)(C)[C@@]6([C@@]6(N3C(=C(C)C3=[N+]4C(C(C)(C)[C@@H]3CCC(=O)N)=CC3=[N+]5C(=C7C)[C@@](CC(=O)N)([C@@H]3CCC(=O)N)C)[C@@](C)([C@H]6CC(=O)N)CCC(NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@H](N(C4=CC(=C(C=C14)C)C)C=2)[C@@H]3O)CO)[O-])=O)[H])C)CCC(=O)N)O[H]","spectrum_id":"CCMSLIB00000426261","spectrum_index":1106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00892-1253 Valeric acid","exact_mass":102.068,"inchikey":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CCCCC(O)=O","spectrum_id":"CCMSLIB00000426262","spectrum_index":1107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00732-1034 Hydroxykynurenine","exact_mass":224.08,"inchikey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":225.088,"smiles":"NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426263","spectrum_index":1108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02545-2117 Galacturonic acid","exact_mass":194.043,"inchikey":"IAJILQKETJEXLJ-RSJOWCBRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.05,"smiles":"O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426264","spectrum_index":1109},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00872-1229 Tetradecanedioic acid","exact_mass":258.183,"inchikey":"HQHCYKULIHKCEB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":257.175,"smiles":"OC(=O)CCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426265","spectrum_index":1110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01392-1552 p-Aminobenzoic acid","exact_mass":137.048,"inchikey":"ALYNCZNDIQEVRV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426266","spectrum_index":1111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01033-1395 Hydrogen sulfite","exact_mass":80.9646,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-M","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":81.9725,"smiles":"OS([O-])=O","spectrum_id":"CCMSLIB00000426267","spectrum_index":1112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00943-1338 Threonic acid","exact_mass":136.037,"inchikey":"JPIJQSOTBSSVTP-GBXIJSLDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.045,"smiles":"OC[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426268","spectrum_index":1113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00684-948 L-Kynurenine","exact_mass":208.085,"inchikey":"YGPSJZOEDVAXAB-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.093,"smiles":"N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O","spectrum_id":"CCMSLIB00000426269","spectrum_index":1114},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00138-210 Glycocholic acid","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-MZMBZMQMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":464.301,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426271","spectrum_index":1115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00962-1368 Lipoamide","exact_mass":205.06,"inchikey":"FCCDDURTIIUXBY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.067,"smiles":"NC(=O)CCCCC1CCSS1","spectrum_id":"CCMSLIB00000426273","spectrum_index":1116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00123-182 Glycine","exact_mass":75.032,"inchikey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":76.0399,"smiles":"NCC(O)=O","spectrum_id":"CCMSLIB00000426274","spectrum_index":1117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00474-694 Butanone","exact_mass":72.0575,"inchikey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCC(C)=O","spectrum_id":"CCMSLIB00000426275","spectrum_index":1118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03423-2301 D-Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-GSVOUGTGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.077,"smiles":"N[C@H](CCC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426276","spectrum_index":1119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00991-1383 DL-2-Aminooctanoic acid","exact_mass":159.126,"inchikey":"AKVBCGQVQXPRLD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.134,"smiles":"CCCCCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000426277","spectrum_index":1120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00408-621 2-Methyl-3-ketovaleric acid","exact_mass":130.063,"inchikey":"QTLYPQZWYOHATR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(=O)C(C)C(O)=O","spectrum_id":"CCMSLIB00000426278","spectrum_index":1121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01248-1483 FAD","exact_mass":785.157,"inchikey":"VWWQXMAJTJZDQX-UYBVJOGSSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":786.165,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","spectrum_id":"CCMSLIB00000426279","spectrum_index":1122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02128-2014 2,4-Diamino-6-hydroxypyrimidine","exact_mass":126.054,"inchikey":"SWELIMKTDYHAOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.062,"smiles":"NC1=CC(=O)N=C(N)N1","spectrum_id":"CCMSLIB00000426280","spectrum_index":1123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01129-1427 N-Acetylmannosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-OZRXBMAMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O","spectrum_id":"CCMSLIB00000426281","spectrum_index":1124},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00827-1177 Stearic acid","exact_mass":284.272,"inchikey":"QIQXTHQIDYTFRH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426282","spectrum_index":1125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00423-626 3,4-Dihydroxyhydrocinnamic acid","exact_mass":182.058,"inchikey":"DZAUWHJDUNRCTF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(=O)CCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426283","spectrum_index":1126},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00784-1120 Azelaic acid","exact_mass":188.105,"inchikey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":187.097,"smiles":"OC(=O)CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426284","spectrum_index":1127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00258-448 Sucrose","exact_mass":342.116,"inchikey":"CZMRCDWAGMRECN-UGDNZRGBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426285","spectrum_index":1128},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00426-630 Citramalic acid","exact_mass":148.037,"inchikey":"XFTRTWQBIOMVPK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":147.029,"smiles":"CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426287","spectrum_index":1129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00273-479 Thymidine","exact_mass":242.09,"inchikey":"IQFYYKKMVGJFEH-XLPZGREQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":243.098,"smiles":"CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426288","spectrum_index":1130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00256-444 Squalene","exact_mass":410.391,"inchikey":"YYGNTYWPHWGJRM-FLHYQJCXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":411.399,"smiles":"CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","spectrum_id":"CCMSLIB00000426289","spectrum_index":1131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03269-2226 Nicotinuric acid","exact_mass":180.053,"inchikey":"ZBSGKPYXQINNGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.061,"smiles":"OC(=O)CNC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426292","spectrum_index":1132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03409-2291 Berberine","exact_mass":336.124,"inchikey":"YBHILYKTIRIUTE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":337.131,"smiles":"COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3","spectrum_id":"CCMSLIB00000426293","spectrum_index":1133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01915-1829 Alendronic acid","exact_mass":249.017,"inchikey":"OGSPWJRAVKPPFI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":250.025,"smiles":"NCCCC(O)(P(O)(O)=O)P(O)(O)=O","spectrum_id":"CCMSLIB00000426294","spectrum_index":1134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01879-1779 Aspirin","exact_mass":180.042,"inchikey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"CC(=O)OC1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000426295","spectrum_index":1135},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00254-439 Succinic acid","exact_mass":118.027,"inchikey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.019,"smiles":"OC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426296","spectrum_index":1136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01988-1929 4-Hydroxycyclohexylcarboxylic acid","exact_mass":144.079,"inchikey":"HCFRWBBJISAZNK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":145.086,"smiles":"OC1CCC(CC1)C(O)=O","spectrum_id":"CCMSLIB00000426297","spectrum_index":1137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00301-513 Urocanic acid","exact_mass":138.043,"inchikey":"LOIYMIARKYCTBW-OWOJBTEDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":139.051,"smiles":"OC(=O)\\C=C\\C1=CNC=N1","spectrum_id":"CCMSLIB00000426298","spectrum_index":1138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB31629-328 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426299","spectrum_index":1139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00112-164 Gamma-Aminobutyric acid","exact_mass":103.063,"inchikey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"NCCCC(O)=O","spectrum_id":"CCMSLIB00000426300","spectrum_index":1140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05785-2443 Indole-3-carbinol","exact_mass":147.068,"inchikey":"IVYPNXXAYMYVSP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.076,"smiles":"OCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426301","spectrum_index":1141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00926-1317 Pyridine","exact_mass":79.0422,"inchikey":"JUJWROOIHBZHMG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":80.05,"smiles":"C1=CC=NC=C1","spectrum_id":"CCMSLIB00000426302","spectrum_index":1142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01341-1523 ADP","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-KQYNXXCUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.037,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426303","spectrum_index":1143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02107-2006 Phthalic acid","exact_mass":166.027,"inchikey":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.034,"smiles":"OC(=O)C1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000426304","spectrum_index":1144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01938-1890 Lisinopril","exact_mass":405.226,"inchikey":"RLAWWYSOJDYHDC-BZSNNMDCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":406.234,"smiles":"NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","spectrum_id":"CCMSLIB00000426305","spectrum_index":1145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03320-2244 Indole-3-carboxylic acid","exact_mass":161.048,"inchikey":"KMAKOBLIOCQGJP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.055,"smiles":"OC(=O)C1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426306","spectrum_index":1146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00671-925 Indolelactic acid","exact_mass":205.074,"inchikey":"XGILAAMKEQUXLS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.082,"smiles":"OC(CC1=CNC2=C1C=CC=C2)C(O)=O","spectrum_id":"CCMSLIB00000426307","spectrum_index":1147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00640-876 Levoglucosan","exact_mass":162.053,"inchikey":"TWNIBLMWSKIRAT-VFUOTHLCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O","spectrum_id":"CCMSLIB00000426309","spectrum_index":1148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00230-386 N-Acetylneuraminic acid","exact_mass":309.106,"inchikey":"SQVRNKJHWKZAKO-PFQGKNLYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":310.114,"smiles":"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","spectrum_id":"CCMSLIB00000426311","spectrum_index":1149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02368-2086 Nervonic acid","exact_mass":366.35,"inchikey":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":367.358,"smiles":"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426312","spectrum_index":1150},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04122-2367 Selenocystine","exact_mass":335.913,"inchikey":"JULROCUWKLNBSN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":334.905,"smiles":"NC(C[Se][Se]CC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426313","spectrum_index":1151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03364-2270 Quinone","exact_mass":108.021,"inchikey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.029,"smiles":"O=C1C=CC(=O)C=C1","spectrum_id":"CCMSLIB00000426314","spectrum_index":1152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00187-295 L-Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.05,"smiles":"N[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000426315","spectrum_index":1153},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00426-629 Citramalic acid","exact_mass":148.037,"inchikey":"XFTRTWQBIOMVPK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":147.029,"smiles":"CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426316","spectrum_index":1154},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00933-1327 Traumatic acid","exact_mass":228.136,"inchikey":"MAZWDMBCPDUFDJ-VQHVLOKHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":227.128,"smiles":"OC(=O)CCCCCCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426317","spectrum_index":1155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01860-1735 Paraxanthine","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2","spectrum_id":"CCMSLIB00000426318","spectrum_index":1156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00459-670 3-Methylcrotonylglycine","exact_mass":157.074,"inchikey":"PFWQSHXPNKRLIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":158.082,"smiles":"CC(C)=CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426319","spectrum_index":1157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00610-830 CE(18:2(9Z,12Z))","exact_mass":648.585,"inchikey":"NAACPBBQTFFYQB-LJAITQKLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":649.592,"smiles":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1","spectrum_id":"CCMSLIB00000426320","spectrum_index":1158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00638-871 Dodecanoic acid","exact_mass":200.178,"inchikey":"POULHZVOKOAJMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.185,"smiles":"CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426321","spectrum_index":1159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00462-672 Allantoin","exact_mass":158.044,"inchikey":"POJWUDADGALRAB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.052,"smiles":"NC(=O)NC1NC(=O)NC1=O","spectrum_id":"CCMSLIB00000426322","spectrum_index":1160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00128-194 Guanidoacetic acid","exact_mass":117.054,"inchikey":"BPMFZUMJYQTVII-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.062,"smiles":"NC(=N)NCC(O)=O","spectrum_id":"CCMSLIB00000426323","spectrum_index":1161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01067-1412 N-Acetylaspartylglutamic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":305.098,"smiles":"CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426324","spectrum_index":1162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01547-1646 Corticosterone","exact_mass":346.214,"inchikey":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":347.222,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426325","spectrum_index":1163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01423-1571 Coenzyme A","exact_mass":767.115,"inchikey":"RGJOEKWQDUBAIZ-DRCCLKDXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":768.123,"smiles":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS","spectrum_id":"CCMSLIB00000426326","spectrum_index":1164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00925-1314 Trimethylamine N-oxide","exact_mass":75.0684,"inchikey":"UYPYRKYUKCHHIB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":76.0762,"smiles":"C[N+](C)(C)[O-]","spectrum_id":"CCMSLIB00000426327","spectrum_index":1165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00339-548 2-Methylbutyrylglycine","exact_mass":159.09,"inchikey":"HOACIBQKYRHBOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CCC(C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426329","spectrum_index":1166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01928-1864 Hydrochlorothiazide","exact_mass":296.964,"inchikey":"JZUFKLXOESDKRF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.972,"smiles":"NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1","spectrum_id":"CCMSLIB00000426330","spectrum_index":1167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00725-1017 4-Hydroxyproline","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"O[C@H]1CN[C@@H](C1)C(O)=O","spectrum_id":"CCMSLIB00000426331","spectrum_index":1168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00347-559 16b-Hydroxyestradiol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZMSHIADSSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426332","spectrum_index":1169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00656-896 Cysteineglutathione disulfide","exact_mass":426.088,"inchikey":"BNRXZEPOHPEEAS-PPSBICQBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":427.096,"smiles":"N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426333","spectrum_index":1170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00678-940 Isovalerylglycine","exact_mass":159.09,"inchikey":"ZRQXMKMBBMNNQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CC(C)CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426334","spectrum_index":1171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05794-2447 Quercetin","exact_mass":302.043,"inchikey":"REFJWTPEDVJJIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.05,"smiles":"OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1","spectrum_id":"CCMSLIB00000426335","spectrum_index":1172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03634-2335 Perillyl alcohol","exact_mass":152.12,"inchikey":"NDTYTMIUWGWIMO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.128,"smiles":"CC(=C)C1CCC(CO)=CC1","spectrum_id":"CCMSLIB00000426336","spectrum_index":1173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00718-1005 Isovaleric acid","exact_mass":102.068,"inchikey":"GWYFCOCPABKNJV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CC(C)CC(O)=O","spectrum_id":"CCMSLIB00000426337","spectrum_index":1174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01476-1595 3-Hydroxyanthranilic acid","exact_mass":153.043,"inchikey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=C(O)C=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000426339","spectrum_index":1175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00568-794 D-Arabitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OCC(O)C(O)C(O)CO","spectrum_id":"CCMSLIB00000426340","spectrum_index":1176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01892-1801 Menadione","exact_mass":172.052,"inchikey":"MJVAVZPDRWSRRC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.06,"smiles":"CC1=CC(=O)C2=CC=CC=C2C1=O","spectrum_id":"CCMSLIB00000426341","spectrum_index":1177},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00956-1355 Tartaric acid","exact_mass":150.016,"inchikey":"FEWJPZIEWOKRBE-JCYAYHJZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":149.009,"smiles":"O[C@H]([C@@H](O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426342","spectrum_index":1178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00053-86 Androstenedione","exact_mass":286.193,"inchikey":"AEMFNILZOJDQLW-QAGGRKNESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.201,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426343","spectrum_index":1179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01644-1666 D-Xylulose","exact_mass":150.053,"inchikey":"ZAQJHHRNXZUBTE-WUJLRWPWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000426344","spectrum_index":1180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03634-2334 Perillyl alcohol","exact_mass":152.12,"inchikey":"NDTYTMIUWGWIMO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.128,"smiles":"CC(=C)C1CCC(CO)=CC1","spectrum_id":"CCMSLIB00000426345","spectrum_index":1181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03134-2200 Biocytin","exact_mass":372.183,"inchikey":"BAQMYDQNMFBZNA-MNXVOIDGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.191,"smiles":"[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2","spectrum_id":"CCMSLIB00000426346","spectrum_index":1182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00592-816 Glucosamine 6-sulfate","exact_mass":259.036,"inchikey":"MTDHILKWIRSIHB-QZABAPFNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.044,"smiles":"N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426347","spectrum_index":1183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00660-901 D-Fructose","exact_mass":180.063,"inchikey":"RFSUNEUAIZKAJO-ARQDHWQXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426348","spectrum_index":1184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02825-2144 Theobromine","exact_mass":180.065,"inchikey":"YAPQBXQYLJRXSA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C=NC2=C1C(=O)NC(=O)N2C","spectrum_id":"CCMSLIB00000426349","spectrum_index":1185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03243-2219 Acetoin","exact_mass":88.0524,"inchikey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(O)C(C)=O","spectrum_id":"CCMSLIB00000426350","spectrum_index":1186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00738-1049 Indole","exact_mass":117.058,"inchikey":"SIKJAQJRHWYJAI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.066,"smiles":"N1C=CC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000426352","spectrum_index":1187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01891-1798 m-Aminobenzoic acid","exact_mass":137.048,"inchikey":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=CC(=C1)C(O)=O","spectrum_id":"CCMSLIB00000426353","spectrum_index":1188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00667-914 L-Thyronine","exact_mass":273.1,"inchikey":"KKCIOUWDFWQUBT-AWEZNQCLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":274.108,"smiles":"N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426354","spectrum_index":1189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00259-452 Serotonin","exact_mass":176.095,"inchikey":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"NCCC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000426355","spectrum_index":1190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01341-1524 ADP","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.037,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426356","spectrum_index":1191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00244-414 Riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-SCRDCRAPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":377.146,"smiles":"CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1","spectrum_id":"CCMSLIB00000426357","spectrum_index":1192},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00746-1063 Hydroxyisocaproic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)C[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426358","spectrum_index":1193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00305-521 Vitamin A","exact_mass":286.23,"inchikey":"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.237,"smiles":"C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000426359","spectrum_index":1194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03315-2240 Cyclohexanone","exact_mass":98.0732,"inchikey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":99.081,"smiles":"O=C1CCCCC1","spectrum_id":"CCMSLIB00000426360","spectrum_index":1195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02994-2179 Erythritol","exact_mass":122.058,"inchikey":"UNXHWFMMPAWVPI-ZXZARUISSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.066,"smiles":"OC[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426361","spectrum_index":1196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05812-2457 Geraniol","exact_mass":154.136,"inchikey":"GLZPCOQZEFWAFX-YFHOEESVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC(C)=CCC\\C(C)=C/CO","spectrum_id":"CCMSLIB00000426362","spectrum_index":1197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00161-253 L-Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":90.0555,"smiles":"C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426363","spectrum_index":1198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01849-1710 Propranolol","exact_mass":259.157,"inchikey":"AQHHHDLHHXJYJD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.165,"smiles":"CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426365","spectrum_index":1199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02917-2162 D-Xylitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-NGQZWQHPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)C(O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426366","spectrum_index":1200},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01316-1518 6-Phosphogluconic acid","exact_mass":276.025,"inchikey":"BIRSGZKFKXLSJQ-SQOUGZDYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":275.017,"smiles":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426367","spectrum_index":1201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00251-431 Taurine","exact_mass":125.015,"inchikey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.022,"smiles":"NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000426368","spectrum_index":1202},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00672-927 Hexadecanedioic acid","exact_mass":286.214,"inchikey":"QQHJDPROMQRDLA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":285.207,"smiles":"OC(=O)CCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426371","spectrum_index":1203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00881-1243 Xanthurenic acid","exact_mass":205.038,"inchikey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.045,"smiles":"OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1","spectrum_id":"CCMSLIB00000426372","spectrum_index":1204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02359-2080 Phenylpropiolic acid","exact_mass":146.037,"inchikey":"XNERWVPQCYSMLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"OC(=O)C#CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426373","spectrum_index":1205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00181-287 L-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-LURJTMIESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426374","spectrum_index":1206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01721-1679 DL-O-Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"NC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426375","spectrum_index":1207},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00893-1256 Suberic acid","exact_mass":174.089,"inchikey":"TYFQFVWCELRYAO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426376","spectrum_index":1208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00759-1089 Glycyl-L-leucine","exact_mass":188.116,"inchikey":"DKEXFJVMVGETOO-LURJTMIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(C)C[C@H](NC(=O)CN)C(O)=O","spectrum_id":"CCMSLIB00000426377","spectrum_index":1209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00098-154 D-Xylose","exact_mass":150.053,"inchikey":"SRBFZHDQGSBBOR-IOVATXLUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"O[C@@H]1COC(O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426378","spectrum_index":1210},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01568-1656 trans-2-Octenoic acid","exact_mass":142.099,"inchikey":"CWMPPVPFLSZGCY-VOTSOKGWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":141.092,"smiles":"CCCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426379","spectrum_index":1211},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00576-806 Monoethyl malonic acid","exact_mass":132.042,"inchikey":"HGINADPHJQTSKN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.034,"smiles":"CCOC(=O)CC(O)=O","spectrum_id":"CCMSLIB00000426380","spectrum_index":1212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00748-1066 L-3-Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-MRVPVSSYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"O[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426381","spectrum_index":1213},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00782-1114 Octadecanedioic acid","exact_mass":314.246,"inchikey":"BNJOQKFENDDGSC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":313.238,"smiles":"OC(=O)CCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426383","spectrum_index":1214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02467-2110 A-Ketoglutaric acid oxime","exact_mass":161.032,"inchikey":"RSXBEVMDACDZRB-ZZXKWVIFSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.04,"smiles":"O\\N=C(/CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426384","spectrum_index":1215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02994-2181 Erythritol","exact_mass":122.058,"inchikey":"UNXHWFMMPAWVPI-ZXZARUISSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.066,"smiles":"OC[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426385","spectrum_index":1216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01942-1900 Phenylpropanolamine","exact_mass":151.1,"inchikey":"DLNKOYKMWOXYQA-VXNVDRBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.108,"smiles":"C[C@@H](N)[C@@H](O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426386","spectrum_index":1217},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00434-636 Homoveratric acid","exact_mass":196.074,"inchikey":"WUAXWQRULBZETB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":195.066,"smiles":"COC1=CC=C(CC(O)=O)C=C1OC","spectrum_id":"CCMSLIB00000426387","spectrum_index":1218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00256-442 Squalene","exact_mass":410.391,"inchikey":"YYGNTYWPHWGJRM-FLHYQJCXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":411.399,"smiles":"CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C","spectrum_id":"CCMSLIB00000426388","spectrum_index":1219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02356-2077 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426389","spectrum_index":1220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00227-377 Mevalonic acid","exact_mass":148.074,"inchikey":"KJTLQQUUPVSXIM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.081,"smiles":"CC(O)(CCO)CC(O)=O","spectrum_id":"CCMSLIB00000426390","spectrum_index":1221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04461-2390 Benzamide","exact_mass":121.053,"inchikey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.061,"smiles":"NC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426391","spectrum_index":1222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00058-95 Cyclic AMP","exact_mass":329.053,"inchikey":"IVOMOUWHDPKRLL-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":330.06,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O","spectrum_id":"CCMSLIB00000426392","spectrum_index":1223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01522-1622 Methylguanidine","exact_mass":73.064,"inchikey":"CHJJGSNFBQVOTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":74.0718,"smiles":"CNC(N)=N","spectrum_id":"CCMSLIB00000426393","spectrum_index":1224},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01453-1585 Thiocyanate","exact_mass":57.9751,"inchikey":"ZMZDMBWJUHKJPS-UHFFFAOYSA-M","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":56.9673,"smiles":"[S-]C#N","spectrum_id":"CCMSLIB00000426394","spectrum_index":1225},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00691-959 Malonic acid","exact_mass":104.011,"inchikey":"OFOBLEOULBTSOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.003,"smiles":"OC(=O)CC(O)=O","spectrum_id":"CCMSLIB00000426395","spectrum_index":1226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02359-2081 Phenylpropiolic acid","exact_mass":146.037,"inchikey":"XNERWVPQCYSMLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"OC(=O)C#CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426396","spectrum_index":1227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60291-260 Methylammonium","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000426397","spectrum_index":1228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00227-376 Mevalonic acid","exact_mass":148.074,"inchikey":"KJTLQQUUPVSXIM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.081,"smiles":"CC(O)(CCO)CC(O)=O","spectrum_id":"CCMSLIB00000426398","spectrum_index":1229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03447-2315 Tryptophanol","exact_mass":161.084,"inchikey":"MBBOMCVGYCRMEA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.092,"smiles":"OCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426399","spectrum_index":1230},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03332-2250 3-Methoxy-4-Hydroxyphenylglycol sulfate","exact_mass":264.03,"inchikey":"SBKADJXSGGTEPN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":263.023,"smiles":"COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O","spectrum_id":"CCMSLIB00000426400","spectrum_index":1231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04811-2400 2,4-Dichlorophenol","exact_mass":161.964,"inchikey":"HFZWRUODUSTPEG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.972,"smiles":"OC1=CC=C(Cl)C=C1Cl","spectrum_id":"CCMSLIB00000426401","spectrum_index":1232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00032-51 7-Dehydrocholesterol","exact_mass":384.339,"inchikey":"UCTLRSWJYQTBFZ-DDPQNLDTSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":385.347,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426402","spectrum_index":1233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02308-2052 Hydroxycobalamin","exact_mass":1346.57,"inchikey":"DQOCFCZRZOAIBN-WZHZPDAFSA-L","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":1347.58,"smiles":"[Co++].O.OC[C@H]1O[C@@]([H])([C@H](O)[C@]1([H])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])[N-]\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=C1C=C(C)C(C)=C2","spectrum_id":"CCMSLIB00000426403","spectrum_index":1234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00258-450 Sucrose","exact_mass":342.116,"inchikey":"CZMRCDWAGMRECN-UGDNZRGBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426404","spectrum_index":1235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01538-1634 3-Pyridylacetic acid","exact_mass":137.048,"inchikey":"WGNUNYPERJMVRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"OC(=O)CC1=CN=CC=C1","spectrum_id":"CCMSLIB00000426405","spectrum_index":1236},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00291-492 Vanillylmandelic acid","exact_mass":198.053,"inchikey":"CGQCWMIAEPEHNQ-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":197.045,"smiles":"COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426406","spectrum_index":1237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00765-1103 Mannitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-KVTDHHQDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426407","spectrum_index":1238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00735-1043 Hydroxyphenylacetylglycine","exact_mass":209.069,"inchikey":"CPPDWYIPKSSNNM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":210.077,"smiles":"OC(=O)CNC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426408","spectrum_index":1239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00582-810 3,5-Diiodothyronine","exact_mass":524.893,"inchikey":"ZHSOTLOTTDYIIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":525.901,"smiles":"NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426409","spectrum_index":1240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00182-290 L-Lysine","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.113,"smiles":"NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426410","spectrum_index":1241},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01311-1513 D-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426411","spectrum_index":1242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02712-2127 1,5-Anhydrosorbitol","exact_mass":164.068,"inchikey":"MPCAJMNYNOGXPB-SLPGGIOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426412","spectrum_index":1243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00026-46 Ureidopropionic acid","exact_mass":132.053,"inchikey":"JSJWCHRYRHKBBW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"NC(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000426414","spectrum_index":1244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00609-825 DL-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"NC(CC1=CC=C(O)C(O)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426415","spectrum_index":1245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04437-2387 Diethanolamine","exact_mass":105.079,"inchikey":"ZBCBWPMODOFKDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.087,"smiles":"OCCNCCO","spectrum_id":"CCMSLIB00000426416","spectrum_index":1246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03070-2188 Shikimic acid","exact_mass":174.053,"inchikey":"JXOHGGNKMLTUBP-HSUXUTPPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.061,"smiles":"O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000426417","spectrum_index":1247},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00440-643 3-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"FVMDYYGIDFPZAX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00000426418","spectrum_index":1248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00292-495 Xanthine","exact_mass":152.033,"inchikey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(NC=N2)C(=O)N1","spectrum_id":"CCMSLIB00000426419","spectrum_index":1249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00378-593 2-Methylbutyroylcarnitine","exact_mass":245.163,"inchikey":"IHCPDBBYTYJYIL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":246.171,"smiles":"CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426420","spectrum_index":1250},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00115-166 Glycolic acid","exact_mass":76.016,"inchikey":"AEMRFAOFKBGASW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":75.0082,"smiles":"OCC(O)=O","spectrum_id":"CCMSLIB00000426421","spectrum_index":1251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00143-216 D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-PHYPRBDBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426422","spectrum_index":1252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02802-2136 Cortisone","exact_mass":360.194,"inchikey":"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":361.202,"smiles":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426423","spectrum_index":1253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01847-1703 Caffeine","exact_mass":194.08,"inchikey":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.088,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2C","spectrum_id":"CCMSLIB00000426424","spectrum_index":1254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00479-695 3-Methylhistidine","exact_mass":169.085,"inchikey":"JDHILDINMRGULE-LURJTMIESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.093,"smiles":"CN1C=NC=C1C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426425","spectrum_index":1255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02040-1962 4-Methoxycinnamic acid","exact_mass":178.063,"inchikey":"AFDXODALSZRGIH-QPJJXVBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":179.071,"smiles":"COC1=CC=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426426","spectrum_index":1256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00239-405 Pyridoxine","exact_mass":169.074,"inchikey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"CC1=NC=C(CO)C(CO)=C1O","spectrum_id":"CCMSLIB00000426428","spectrum_index":1257},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01874-1766 D-threo-Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-ZAFYKAAXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426429","spectrum_index":1258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00820-1167 Propyl alcohol","exact_mass":60.0575,"inchikey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CCCO","spectrum_id":"CCMSLIB00000426430","spectrum_index":1259},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01316-1517 6-Phosphogluconic acid","exact_mass":276.025,"inchikey":"BIRSGZKFKXLSJQ-SQOUGZDYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":275.017,"smiles":"O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426431","spectrum_index":1260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00050-83 Adenosine","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":268.105,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426432","spectrum_index":1261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00779-1109 Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426433","spectrum_index":1262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04094-2359 Indoxyl","exact_mass":133.053,"inchikey":"PCKPVGOLPKLUHR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.061,"smiles":"OC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426434","spectrum_index":1263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02096-2001 3-Indolebutyric acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426435","spectrum_index":1264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00905-1291 Deoxyadenosine monophosphate","exact_mass":331.068,"inchikey":"KHWCHTKSEGGWEX-RRKCRQDMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":332.076,"smiles":"NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000426436","spectrum_index":1265},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00682-947 Indoxyl sulfate","exact_mass":213.01,"inchikey":"BXFFHSIDQOFMLE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":212.002,"smiles":"OS(=O)(=O)OC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426437","spectrum_index":1266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00546-768 Epietiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-XRJZGPCZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426438","spectrum_index":1267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00679-944 Homocitrulline","exact_mass":189.111,"inchikey":"XIGSAGMEBXLVJJ-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.119,"smiles":"N[C@@H](CCCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426439","spectrum_index":1268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00232-389 Quinolinic acid","exact_mass":167.022,"inchikey":"GJAWHXHKYYXBSV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.03,"smiles":"OC(=O)C1=CC=CN=C1C(O)=O","spectrum_id":"CCMSLIB00000426440","spectrum_index":1269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00306-524 Tyramine","exact_mass":137.084,"inchikey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.092,"smiles":"NCCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426441","spectrum_index":1270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00194-314 Anserine","exact_mass":240.122,"inchikey":"MYYIAHXIVFADCU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O","spectrum_id":"CCMSLIB00000426442","spectrum_index":1271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01934-1880 L(-)-Nicotine pestanal","exact_mass":162.116,"inchikey":"SNICXCGAKADSCV-JTQLQIEISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.124,"smiles":"CN1CCC[C@H]1C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426443","spectrum_index":1272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03543-2324 Butanal","exact_mass":72.0575,"inchikey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCCC=O","spectrum_id":"CCMSLIB00000426444","spectrum_index":1273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00582-812 3,5-Diiodothyronine","exact_mass":524.893,"inchikey":"ZHSOTLOTTDYIIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":525.901,"smiles":"NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426445","spectrum_index":1274},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00254-441 Succinic acid","exact_mass":118.027,"inchikey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.019,"smiles":"OC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426448","spectrum_index":1275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04225-2375 2-Oxoarginine","exact_mass":173.08,"inchikey":"ARBHXJXXVVHMET-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.088,"smiles":"NC(N)=NCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426449","spectrum_index":1276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03315-2239 Cyclohexanone","exact_mass":98.0732,"inchikey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":99.081,"smiles":"O=C1CCCCC1","spectrum_id":"CCMSLIB00000426451","spectrum_index":1277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01860-1737 Paraxanthine","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2","spectrum_id":"CCMSLIB00000426452","spectrum_index":1278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00472-687 5-Hydroxy-L-tryptophan","exact_mass":220.085,"inchikey":"LDCYZAJDBXYCGN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":221.093,"smiles":"NC(CC1=CNC2=C1C=C(O)C=C2)C(O)=O","spectrum_id":"CCMSLIB00000426453","spectrum_index":1279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00795-1132 Pristanic acid","exact_mass":298.287,"inchikey":"PAHGJZDQXIOYTH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.295,"smiles":"CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O","spectrum_id":"CCMSLIB00000426454","spectrum_index":1280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00700-977 Hydroxypropionic acid","exact_mass":90.0317,"inchikey":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCCC(O)=O","spectrum_id":"CCMSLIB00000426455","spectrum_index":1281},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00220-359 Palmitic acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":255.232,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426456","spectrum_index":1282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60259-1579 Agmatine","exact_mass":130.122,"inchikey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.13,"smiles":"NCCCCNC(N)=N","spectrum_id":"CCMSLIB00000426457","spectrum_index":1283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00848-1198 Stearoylcarnitine","exact_mass":427.366,"inchikey":"FNPHNLNTJNMAEE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.374,"smiles":"CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426458","spectrum_index":1284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00687-952 L-Leucine","exact_mass":131.095,"inchikey":"ROHFNLRQFUQHCH-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC(C)C[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426459","spectrum_index":1285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01209-1466 Allantoic acid","exact_mass":176.055,"inchikey":"NUCLJNSWZCHRKL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.062,"smiles":"NC(=O)NC(NC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426460","spectrum_index":1286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01890-1797 Acetylcysteine","exact_mass":163.03,"inchikey":"PWKSKIMOESPYIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.038,"smiles":"CC(=O)N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000426461","spectrum_index":1287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02097-2002 4-Ethylbenzoic acid","exact_mass":150.068,"inchikey":"ZQVKTHRQIXSMGY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.076,"smiles":"CCC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426462","spectrum_index":1288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02928-2170 Maltitol","exact_mass":344.132,"inchikey":"VQHSOMBJVWLPSR-WUJBLJFYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":345.14,"smiles":"[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000426463","spectrum_index":1289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00187-297 L-Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.05,"smiles":"N[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000426464","spectrum_index":1290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01847-1702 Caffeine","exact_mass":194.08,"inchikey":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.088,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2C","spectrum_id":"CCMSLIB00000426465","spectrum_index":1291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00026-45 Ureidopropionic acid","exact_mass":132.053,"inchikey":"JSJWCHRYRHKBBW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"NC(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000426466","spectrum_index":1292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00995-1385 16-Dehydroprogesterone","exact_mass":312.209,"inchikey":"VRRHHTISESGZFN-RKFFNLMFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.217,"smiles":"[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426467","spectrum_index":1293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00665-909 Leucinic acid","exact_mass":132.079,"inchikey":"LVRFTAZAXQPQHI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.086,"smiles":"CC(C)CC(O)C(O)=O","spectrum_id":"CCMSLIB00000426468","spectrum_index":1294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02928-2172 Maltitol","exact_mass":344.132,"inchikey":"VQHSOMBJVWLPSR-WUJBLJFYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":345.14,"smiles":"[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000426469","spectrum_index":1295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01149-1434 5-Aminolevulinic acid","exact_mass":131.058,"inchikey":"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"NCC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426470","spectrum_index":1296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01879-1777 Aspirin","exact_mass":180.042,"inchikey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"CC(=O)OC1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000426471","spectrum_index":1297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00393-600 3-Hexenedioic acid","exact_mass":144.042,"inchikey":"YHGNXQAFNHCBTK-OWOJBTEDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)C\\C=C\\CC(O)=O","spectrum_id":"CCMSLIB00000426472","spectrum_index":1298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00975-1373 Trehalose","exact_mass":342.116,"inchikey":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426473","spectrum_index":1299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00881-1241 Xanthurenic acid","exact_mass":205.038,"inchikey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.045,"smiles":"OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1","spectrum_id":"CCMSLIB00000426474","spectrum_index":1300},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04122-2368 Selenocystine","exact_mass":335.913,"inchikey":"JULROCUWKLNBSN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":334.905,"smiles":"NC(C[Se][Se]CC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426476","spectrum_index":1301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02467-2112 A-Ketoglutaric acid oxime","exact_mass":161.032,"inchikey":"RSXBEVMDACDZRB-ZZXKWVIFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.04,"smiles":"O\\N=C(/CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426477","spectrum_index":1302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01173-1449 5'-Methylthioadenosine","exact_mass":297.09,"inchikey":"WUUGFSXJNOTRMR-IOSLPCCCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":298.097,"smiles":"CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N","spectrum_id":"CCMSLIB00000426478","spectrum_index":1303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00689-956 Isocaproic acid","exact_mass":116.084,"inchikey":"FGKJLKRYENPLQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.092,"smiles":"CC(C)CCC(O)=O","spectrum_id":"CCMSLIB00000426479","spectrum_index":1304},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00152-235 Gentisic acid","exact_mass":154.027,"inchikey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":153.019,"smiles":"OC(=O)C1=CC(O)=CC=C1O","spectrum_id":"CCMSLIB00000426480","spectrum_index":1305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00303-517 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426481","spectrum_index":1306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02923-2163 Isomaltose","exact_mass":342.116,"inchikey":"DLRVVLDZNNYCBX-RTPHMHGBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426482","spectrum_index":1307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00892-1255 Valeric acid","exact_mass":102.068,"inchikey":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CCCCC(O)=O","spectrum_id":"CCMSLIB00000426483","spectrum_index":1308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00866-1220 N-Acetyl-L-tyrosine","exact_mass":223.084,"inchikey":"CAHKINHBCWCHCF-JTQLQIEISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":224.092,"smiles":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426484","spectrum_index":1309},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00744-1058 Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":133.014,"smiles":"OC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426485","spectrum_index":1310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00695-967 Ketoleucine","exact_mass":130.063,"inchikey":"BKAJNAXTPSGJCU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426487","spectrum_index":1311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03231-2215 Vaccenic acid","exact_mass":282.256,"inchikey":"UWHZIFQPPBDJPM-FPLPWBNLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCC\\C=C/CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426488","spectrum_index":1312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00763-1096 5-Hydroxyindoleacetic acid","exact_mass":191.058,"inchikey":"DUUGKQCEGZLZNO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.066,"smiles":"OC(=O)CC1=CNC2=CC=C(O)C=C12","spectrum_id":"CCMSLIB00000426489","spectrum_index":1313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00847-1194 Pelargonic acid","exact_mass":158.131,"inchikey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426490","spectrum_index":1314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01936-1886 Doxylamine","exact_mass":270.173,"inchikey":"HCFDWZZGGLSKEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.181,"smiles":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1","spectrum_id":"CCMSLIB00000426492","spectrum_index":1315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03375-2275 D-Limonene","exact_mass":136.125,"inchikey":"XMGQYMWWDOXHJM-SNVBAGLBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(=C)[C@H]1CCC(C)=CC1","spectrum_id":"CCMSLIB00000426493","spectrum_index":1316},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00711-995 Hydroxyoctanoic acid","exact_mass":160.11,"inchikey":"JKRDADVRIYVCCY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.102,"smiles":"CCCCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000426494","spectrum_index":1317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01878-1775 Thymol","exact_mass":150.104,"inchikey":"MGSRCZKZVOBKFT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(C)C1=C(O)C=C(C)C=C1","spectrum_id":"CCMSLIB00000426495","spectrum_index":1318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05806-2452 Gamma-terpinene","exact_mass":136.125,"inchikey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(C)C1=CCC(C)=CC1","spectrum_id":"CCMSLIB00000426496","spectrum_index":1319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02322-2057 Cadaverine","exact_mass":102.116,"inchikey":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.124,"smiles":"NCCCCCN","spectrum_id":"CCMSLIB00000426497","spectrum_index":1320},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00005-8 2-Ketobutyric acid","exact_mass":102.032,"inchikey":"TYEYBOSBBBHJIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":101.024,"smiles":"CCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426498","spectrum_index":1321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04814-2407 4-Heptanone","exact_mass":114.104,"inchikey":"HCFAJYNVAYBARA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.112,"smiles":"CCCC(=O)CCC","spectrum_id":"CCMSLIB00000426499","spectrum_index":1322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00042-71 Acetic acid","exact_mass":60.0211,"inchikey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.029,"smiles":"CC(O)=O","spectrum_id":"CCMSLIB00000426500","spectrum_index":1323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00695-968 Ketoleucine","exact_mass":130.063,"inchikey":"BKAJNAXTPSGJCU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CC(C)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426501","spectrum_index":1324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01936-1884 Doxylamine","exact_mass":270.173,"inchikey":"HCFDWZZGGLSKEP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.181,"smiles":"CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1","spectrum_id":"CCMSLIB00000426502","spectrum_index":1325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01033-1393 Hydrogen sulfite","exact_mass":80.9646,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-M","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":81.9725,"smiles":"OS([O-])=O","spectrum_id":"CCMSLIB00000426503","spectrum_index":1326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00222-364 L-Palmitoylcarnitine","exact_mass":399.335,"inchikey":"XOMRRQXKHMYMOC-OAQYLSRUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":400.343,"smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426504","spectrum_index":1327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00650-887 D-Alpha-aminobutyric acid","exact_mass":103.063,"inchikey":"QWCKQJZIFLGMSD-GSVOUGTGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC[C@@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426505","spectrum_index":1328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00042-69 Acetic acid","exact_mass":60.0211,"inchikey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.029,"smiles":"CC(O)=O","spectrum_id":"CCMSLIB00000426506","spectrum_index":1329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00149-226 Ethanolamine","exact_mass":61.0528,"inchikey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":62.0606,"smiles":"NCCO","spectrum_id":"CCMSLIB00000426507","spectrum_index":1330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11634-2494 Norspermidine","exact_mass":131.142,"inchikey":"OTBHHUPVCYLGQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.15,"smiles":"NCCCNCCCN","spectrum_id":"CCMSLIB00000426508","spectrum_index":1331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00738-1048 Indole","exact_mass":117.058,"inchikey":"SIKJAQJRHWYJAI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.066,"smiles":"N1C=CC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000426509","spectrum_index":1332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00163-257 D-Maltose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-DKBJLJRDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426510","spectrum_index":1333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00884-1248 Ribothymidine","exact_mass":258.085,"inchikey":"DWRXFEITVBNRMK-JXOAFFINSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":259.093,"smiles":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426511","spectrum_index":1334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01538-1635 3-Pyridylacetic acid","exact_mass":137.048,"inchikey":"WGNUNYPERJMVRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"OC(=O)CC1=CN=CC=C1","spectrum_id":"CCMSLIB00000426512","spectrum_index":1335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00252-433 Sphingosine","exact_mass":299.282,"inchikey":"WWUZIQQURGPMPG-CCEZHUSRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":300.29,"smiles":"CCCCCCCCCCCCC\\C=C\\C(O)C(N)CO","spectrum_id":"CCMSLIB00000426514","spectrum_index":1336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02243-2043 Picolinic acid","exact_mass":123.032,"inchikey":"SIOXPEMLGUPBBT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":124.04,"smiles":"OC(=O)C1=CC=CC=N1","spectrum_id":"CCMSLIB00000426515","spectrum_index":1337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00131-202 Glycerol","exact_mass":92.0473,"inchikey":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":93.0552,"smiles":"OCC(O)CO","spectrum_id":"CCMSLIB00000426516","spectrum_index":1338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02005-1943 Methionine sulfoxide","exact_mass":165.046,"inchikey":"QEFRNWWLZKMPFJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.054,"smiles":"CS(=O)CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000426518","spectrum_index":1339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00145-219 Estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":271.17,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426519","spectrum_index":1340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00469-684 5-Hydroxymethyluracil","exact_mass":142.038,"inchikey":"JDBGXEHEIRGOBU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.046,"smiles":"OCC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000426520","spectrum_index":1341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03546-2325 Salicin","exact_mass":286.105,"inchikey":"NGFMICBWJRZIBI-UJPOAAIJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.113,"smiles":"OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426521","spectrum_index":1342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00191-305 L-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426522","spectrum_index":1343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01262-1495 Maltotriose","exact_mass":504.169,"inchikey":"FYGDTMLNYKFZSV-DZOUCCHMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":505.177,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426523","spectrum_index":1344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01256-1488 Spermine","exact_mass":202.216,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":203.224,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000426524","spectrum_index":1345},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00448-653 Adipic acid","exact_mass":146.058,"inchikey":"WNLRTRBMVRJNCN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)CCCCC(O)=O","spectrum_id":"CCMSLIB00000426525","spectrum_index":1346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00262-455 Thymine","exact_mass":126.043,"inchikey":"RWQNBRDOKXIBIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.051,"smiles":"CC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000426526","spectrum_index":1347},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00956-1354 Tartaric acid","exact_mass":150.016,"inchikey":"FEWJPZIEWOKRBE-JCYAYHJZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":149.009,"smiles":"O[C@H]([C@@H](O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426527","spectrum_index":1348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01046-1398 Cotinine","exact_mass":176.095,"inchikey":"UIKROCXWUNQSPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.103,"smiles":"CN1C(CCC1=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426528","spectrum_index":1349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00453-663 Delta-Hexanolactone","exact_mass":114.068,"inchikey":"RZTOWFMDBDPERY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CC1CCCC(=O)O1","spectrum_id":"CCMSLIB00000426529","spectrum_index":1350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00071-115 Deoxyinosine","exact_mass":252.086,"inchikey":"VGONTNSXDCQUGY-RRKCRQDMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":253.094,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000426530","spectrum_index":1351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00014-23 Deoxycytidine","exact_mass":227.091,"inchikey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":228.098,"smiles":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1","spectrum_id":"CCMSLIB00000426531","spectrum_index":1352},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00286-485 Uridine diphosphate glucose","exact_mass":566.055,"inchikey":"HSCJRCZFDFQWRP-LPTOLDDLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":565.047,"smiles":"OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426532","spectrum_index":1353},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00617-833 2-Furoic acid","exact_mass":112.016,"inchikey":"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":111.008,"smiles":"OC(=O)C1=CC=CO1","spectrum_id":"CCMSLIB00000426533","spectrum_index":1354},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00711-993 Hydroxyoctanoic acid","exact_mass":160.11,"inchikey":"JKRDADVRIYVCCY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.102,"smiles":"CCCCCCC(O)C(O)=O","spectrum_id":"CCMSLIB00000426534","spectrum_index":1355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00881-1242 Xanthurenic acid","exact_mass":205.038,"inchikey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":206.045,"smiles":"OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1","spectrum_id":"CCMSLIB00000426535","spectrum_index":1356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03070-2189 Shikimic acid","exact_mass":174.053,"inchikey":"JXOHGGNKMLTUBP-HSUXUTPPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.061,"smiles":"O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000426536","spectrum_index":1357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00574-800 L-Cysteine","exact_mass":121.02,"inchikey":"XUJNEKJLAYXESH-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.028,"smiles":"N[C@@H](CS)C(O)=O","spectrum_id":"CCMSLIB00000426537","spectrum_index":1358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06483-2488 D-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UWTATZPHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426538","spectrum_index":1359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01423-1573 Coenzyme A","exact_mass":767.115,"inchikey":"RGJOEKWQDUBAIZ-DRCCLKDXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":768.123,"smiles":"CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS","spectrum_id":"CCMSLIB00000426539","spectrum_index":1360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03366-2273 Propanal","exact_mass":58.0419,"inchikey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CCC=O","spectrum_id":"CCMSLIB00000426540","spectrum_index":1361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03843-2347 Gamma-Caprolactone","exact_mass":114.068,"inchikey":"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CCC1CCC(=O)O1","spectrum_id":"CCMSLIB00000426541","spectrum_index":1362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00493-714 5a-Androstane-3b,17b-diol","exact_mass":292.24,"inchikey":"CBMYJHIOYJEBSB-YSZCXEEOSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":293.248,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426542","spectrum_index":1363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06478-2486 Iso-Valeraldehyde","exact_mass":86.0732,"inchikey":"YGHRJJRRZDOVPD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":87.081,"smiles":"CC(C)CC=O","spectrum_id":"CCMSLIB00000426543","spectrum_index":1364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01262-1496 Maltotriose","exact_mass":504.169,"inchikey":"FYGDTMLNYKFZSV-DZOUCCHMSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":505.177,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426545","spectrum_index":1365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01341-1522 ADP","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-KQYNXXCUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":428.037,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426546","spectrum_index":1366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00229-382 Nicotinamide ribotide","exact_mass":334.057,"inchikey":"DAYLJWODMCOQEW-TURQNECASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":335.064,"smiles":"NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426547","spectrum_index":1367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01868-1754 5-Methoxysalicylic acid","exact_mass":168.042,"inchikey":"IZZIWIAOVZOBLF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"COC1=CC(C(O)=O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426548","spectrum_index":1368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00295-502 Uridine 5'-diphosphate","exact_mass":404.002,"inchikey":"XCCTYIAWTASOJW-XVFCMESISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":405.01,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426549","spectrum_index":1369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00099-158 L-Cystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426550","spectrum_index":1370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01547-1648 Corticosterone","exact_mass":346.214,"inchikey":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":347.222,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426551","spectrum_index":1371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02199-2027 Desaminotyrosine","exact_mass":166.063,"inchikey":"NMHMNPHRMNGLLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426552","spectrum_index":1372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB31629-330 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426553","spectrum_index":1373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00347-558 16b-Hydroxyestradiol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZMSHIADSSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426554","spectrum_index":1374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01565-1653 Phosphorylcholine","exact_mass":184.074,"inchikey":"YHHSONZFOIEMCP-UHFFFAOYSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.082,"smiles":"C[N+](C)(C)CCOP(O)(O)=O","spectrum_id":"CCMSLIB00000426556","spectrum_index":1375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00092-142 Dimethylglycine","exact_mass":103.063,"inchikey":"FFDGPVCHZBVARC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CN(C)CC(O)=O","spectrum_id":"CCMSLIB00000426557","spectrum_index":1376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00252-435 Sphingosine","exact_mass":299.282,"inchikey":"WWUZIQQURGPMPG-CCEZHUSRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":300.29,"smiles":"CCCCCCCCCCCCC\\C=C\\C(O)C(N)CO","spectrum_id":"CCMSLIB00000426558","spectrum_index":1377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00957-1359 Pyrocatechol","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":111.045,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000426559","spectrum_index":1378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00953-1347 Suberylglycine","exact_mass":231.111,"inchikey":"HXATVKDSYDWTCX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":232.118,"smiles":"OC(=O)CCCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426560","spectrum_index":1379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00077-128 Dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-INNQQZFDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O","spectrum_id":"CCMSLIB00000426561","spectrum_index":1380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00392-598 2-Octenoic acid","exact_mass":142.099,"inchikey":"CWMPPVPFLSZGCY-SREVYHEPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.107,"smiles":"CCCCC\\C=C/C(O)=O","spectrum_id":"CCMSLIB00000426562","spectrum_index":1381},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00691-960 Malonic acid","exact_mass":104.011,"inchikey":"OFOBLEOULBTSOW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.003,"smiles":"OC(=O)CC(O)=O","spectrum_id":"CCMSLIB00000426564","spectrum_index":1382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02925-2166 8,11,14-Eicosatrienoic acid","exact_mass":306.256,"inchikey":"HOBAELRKJCKHQD-QNEBEIHSSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.264,"smiles":"CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426565","spectrum_index":1383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00195-318 Inosine","exact_mass":268.081,"inchikey":"UGQMRVRMYYASKQ-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.089,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O","spectrum_id":"CCMSLIB00000426566","spectrum_index":1384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00991-1382 DL-2-Aminooctanoic acid","exact_mass":159.126,"inchikey":"AKVBCGQVQXPRLD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.134,"smiles":"CCCCCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000426567","spectrum_index":1385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01101-1422 p-Anisic acid","exact_mass":152.047,"inchikey":"ZEYHEAKUIGZSGI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"COC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426568","spectrum_index":1386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01856-1724 Protocatechuic acid","exact_mass":154.027,"inchikey":"YQUVCSBJEUQKSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.034,"smiles":"OC(=O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426569","spectrum_index":1387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04586-2398 Perillic acid","exact_mass":166.099,"inchikey":"CDSMSBUVCWHORP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.107,"smiles":"CC(=C)C1CCC(=CC1)C(O)=O","spectrum_id":"CCMSLIB00000426570","spectrum_index":1388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00706-989 L-Aspartyl-L-phenylalanine","exact_mass":280.106,"inchikey":"YZQCXOFQZKCETR-UWVGGRQHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.114,"smiles":"N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426571","spectrum_index":1389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00172-273 L-Isoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426572","spectrum_index":1390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00731-1029 Cysteine-S-sulfate","exact_mass":200.977,"inchikey":"NOKPBJYHPHHWAN-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":201.984,"smiles":"N[C@@H](CSS(O)(=O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426574","spectrum_index":1391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00651-890 Decanoylcarnitine","exact_mass":315.241,"inchikey":"LZOSYCMHQXPBFU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":316.249,"smiles":"CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426575","spectrum_index":1392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01844-1696 Methylsuccinic acid","exact_mass":132.042,"inchikey":"WXUAQHNMJWJLTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426576","spectrum_index":1393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01892-1802 Menadione","exact_mass":172.052,"inchikey":"MJVAVZPDRWSRRC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.06,"smiles":"CC1=CC(=O)C2=CC=CC=C2C1=O","spectrum_id":"CCMSLIB00000426577","spectrum_index":1394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00085-137 Deoxyguanosine","exact_mass":267.097,"inchikey":"YKBGVTZYEHREMT-KVQBGUIXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":268.105,"smiles":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1","spectrum_id":"CCMSLIB00000426578","spectrum_index":1395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01843-1693 N-Acryloylglycine","exact_mass":129.043,"inchikey":"LZCXCXDOGAEFQX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)CNC(=O)C=C","spectrum_id":"CCMSLIB00000426579","spectrum_index":1396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01414-1570 Putrescine","exact_mass":88.1001,"inchikey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.1079,"smiles":"NCCCCN","spectrum_id":"CCMSLIB00000426580","spectrum_index":1397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01051-1404 Glyceraldehyde","exact_mass":90.0317,"inchikey":"MNQZXJOMYWMBOU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCC(O)C=O","spectrum_id":"CCMSLIB00000426581","spectrum_index":1398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00098-153 D-Xylose","exact_mass":150.053,"inchikey":"SRBFZHDQGSBBOR-IOVATXLUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"O[C@@H]1COC(O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426582","spectrum_index":1399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01101-1423 p-Anisic acid","exact_mass":152.047,"inchikey":"ZEYHEAKUIGZSGI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"COC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426583","spectrum_index":1400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01924-1852 Atenolol","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":267.171,"smiles":"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1","spectrum_id":"CCMSLIB00000426584","spectrum_index":1401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01256-1487 Spermine","exact_mass":202.216,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":203.224,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00000426585","spectrum_index":1402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00684-949 L-Kynurenine","exact_mass":208.085,"inchikey":"YGPSJZOEDVAXAB-QMMMGPOBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.093,"smiles":"N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O","spectrum_id":"CCMSLIB00000426586","spectrum_index":1403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01227-1472 5-Thymidylic acid","exact_mass":322.057,"inchikey":"GYOZYWVXFNDGLU-XLPZGREQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":323.064,"smiles":"CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426587","spectrum_index":1404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00262-456 Thymine","exact_mass":126.043,"inchikey":"RWQNBRDOKXIBIV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.051,"smiles":"CC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000426588","spectrum_index":1405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00019-31 Alpha-ketoisovaleric acid","exact_mass":116.047,"inchikey":"QHKABHOOEWYVLI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.055,"smiles":"CC(C)C(=O)C(O)=O","spectrum_id":"CCMSLIB00000426590","spectrum_index":1406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00148-223 L-Glutamic acid","exact_mass":147.053,"inchikey":"WHUUTDBJXJRKMK-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"N[C@@H](CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426591","spectrum_index":1407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01392-1550 p-Aminobenzoic acid","exact_mass":137.048,"inchikey":"ALYNCZNDIQEVRV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426592","spectrum_index":1408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03269-2225 Nicotinuric acid","exact_mass":180.053,"inchikey":"ZBSGKPYXQINNGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.061,"smiles":"OC(=O)CNC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426593","spectrum_index":1409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01862-1741 2-Ethylacrylic acid","exact_mass":100.052,"inchikey":"WROUWQQRXUBECT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":101.06,"smiles":"CCC(=C)C(O)=O","spectrum_id":"CCMSLIB00000426594","spectrum_index":1410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01982-1925 3,7-Dimethyluric acid","exact_mass":196.06,"inchikey":"HMLZLHKHNBLLJD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.067,"smiles":"CN1C(=O)NC2=C1C(=O)NC(=O)N2C","spectrum_id":"CCMSLIB00000426595","spectrum_index":1411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00749-1069 Mesaconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-NSCUHMNNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.034,"smiles":"C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426596","spectrum_index":1412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00656-894 Cysteineglutathione disulfide","exact_mass":426.088,"inchikey":"BNRXZEPOHPEEAS-PPSBICQBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":427.096,"smiles":"N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426597","spectrum_index":1413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00016-28 Deoxycorticosterone","exact_mass":330.219,"inchikey":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426598","spectrum_index":1414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03546-2327 Salicin","exact_mass":286.105,"inchikey":"NGFMICBWJRZIBI-UJPOAAIJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.113,"smiles":"OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426599","spectrum_index":1415},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01713-1677 m-Coumaric acid","exact_mass":164.047,"inchikey":"KKSDGJDHHZEWEP-SNAWJCMRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.04,"smiles":"OC(=O)\\C=C\\C1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00000426600","spectrum_index":1416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01544-1642 m-Chlorobenzoic acid","exact_mass":155.998,"inchikey":"LULAYUGMBFYYEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.006,"smiles":"OC(=O)C1=CC(Cl)=CC=C1","spectrum_id":"CCMSLIB00000426601","spectrum_index":1417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00252-434 Sphingosine","exact_mass":299.282,"inchikey":"WWUZIQQURGPMPG-CCEZHUSRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":300.29,"smiles":"CCCCCCCCCCCCC\\C=C\\C(O)C(N)CO","spectrum_id":"CCMSLIB00000426602","spectrum_index":1418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00305-520 Vitamin A","exact_mass":286.23,"inchikey":"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.237,"smiles":"C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000426604","spectrum_index":1419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03464-2319 4-Guanidinobutanoic acid","exact_mass":145.085,"inchikey":"TUHVEAJXIMEOSA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.093,"smiles":"NC(N)=NCCCC(O)=O","spectrum_id":"CCMSLIB00000426605","spectrum_index":1420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04980-2416 cis-4-Decenoic acid","exact_mass":170.131,"inchikey":"XKZKQTCECFWKBN-SREVYHEPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.139,"smiles":"CCCCC\\C=C/CCC(O)=O","spectrum_id":"CCMSLIB00000426606","spectrum_index":1421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00705-986 Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426607","spectrum_index":1422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00085-136 Deoxyguanosine","exact_mass":267.097,"inchikey":"YKBGVTZYEHREMT-KVQBGUIXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":268.105,"smiles":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1","spectrum_id":"CCMSLIB00000426608","spectrum_index":1423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03352-2261 Menthol","exact_mass":156.151,"inchikey":"NOOLISFMXDJSKH-KXUCPTDWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.159,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","spectrum_id":"CCMSLIB00000426609","spectrum_index":1424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00493-713 5a-Androstane-3b,17b-diol","exact_mass":292.24,"inchikey":"CBMYJHIOYJEBSB-YSZCXEEOSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":293.248,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426610","spectrum_index":1425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00082-134 Cytidine triphosphate","exact_mass":482.984,"inchikey":"PCDQPRRSZKQHHS-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":483.992,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426612","spectrum_index":1426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00206-332 N6-Acetyl-L-lysine","exact_mass":188.116,"inchikey":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426613","spectrum_index":1427},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00402-611 2-Isopropylmalic acid","exact_mass":176.068,"inchikey":"BITYXLXUCSKTJS-ZETCQYMHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":175.061,"smiles":"CC(C)[C@@](O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426614","spectrum_index":1428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00162-256 L-Proline","exact_mass":115.063,"inchikey":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":116.071,"smiles":"OC(=O)[C@@H]1CCCN1","spectrum_id":"CCMSLIB00000426615","spectrum_index":1429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00296-505 Uridine","exact_mass":244.07,"inchikey":"DRTQHJPVMGBUCF-XVFCMESISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.077,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426616","spectrum_index":1430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00676-938 L-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-ZBHICJROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426617","spectrum_index":1431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00640-877 Levoglucosan","exact_mass":162.053,"inchikey":"TWNIBLMWSKIRAT-VFUOTHLCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O","spectrum_id":"CCMSLIB00000426618","spectrum_index":1432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06236-2478 Phenylacetaldehyde","exact_mass":120.058,"inchikey":"DTUQWGWMVIHBKE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.065,"smiles":"O=CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426619","spectrum_index":1433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02923-2165 Isomaltose","exact_mass":342.116,"inchikey":"DLRVVLDZNNYCBX-RTPHMHGBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426620","spectrum_index":1434},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01713-1676 m-Coumaric acid","exact_mass":164.047,"inchikey":"KKSDGJDHHZEWEP-SNAWJCMRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.04,"smiles":"OC(=O)\\C=C\\C1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00000426621","spectrum_index":1435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00621-840 D-Ribulose","exact_mass":150.053,"inchikey":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@@H](O)[C@@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000426622","spectrum_index":1436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01896-1814 5-Methoxytryptophol","exact_mass":191.095,"inchikey":"QLWKTGDEPLRFAT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.102,"smiles":"COC1=CC=C2NC=C(CCO)C2=C1","spectrum_id":"CCMSLIB00000426623","spectrum_index":1437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02048-1969 m-Cresol","exact_mass":108.058,"inchikey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC(O)=CC=C1","spectrum_id":"CCMSLIB00000426624","spectrum_index":1438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00450-658 5-Hydroxylysine","exact_mass":162.1,"inchikey":"YSMODUONRAFBET-UHNVWZDZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.108,"smiles":"NC[C@H](O)CC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426625","spectrum_index":1439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01921-1845 1,1-Dimethylbiguanide","exact_mass":129.101,"inchikey":"XZWYZXLIPXDOLR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.109,"smiles":"CN(C)C(=N)NC(N)=N","spectrum_id":"CCMSLIB00000426627","spectrum_index":1440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60291-262 Methylammonium","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000426628","spectrum_index":1441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01858-1731 p-Cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426629","spectrum_index":1442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03431-2309 L-Histidinol","exact_mass":141.09,"inchikey":"ZQISRDCJNBUVMM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.098,"smiles":"N[C@H](CO)CC1=CN=CN1","spectrum_id":"CCMSLIB00000426630","spectrum_index":1443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60064-517 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426631","spectrum_index":1444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00230-387 N-Acetylneuraminic acid","exact_mass":309.106,"inchikey":"SQVRNKJHWKZAKO-PFQGKNLYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":310.114,"smiles":"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","spectrum_id":"CCMSLIB00000426632","spectrum_index":1445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04230-2376 Pyrrole-2-carboxylic acid","exact_mass":111.032,"inchikey":"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.04,"smiles":"OC(=O)C1=CC=CN1","spectrum_id":"CCMSLIB00000426633","spectrum_index":1446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01972-1916 3-Aminosalicylic acid","exact_mass":153.043,"inchikey":"IQGMRVWUTCYCST-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=CC=CC(C(O)=O)=C1O","spectrum_id":"CCMSLIB00000426635","spectrum_index":1447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00234-391 Testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-DYKIIFRCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426636","spectrum_index":1448},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00807-1154 3-Phosphoglyceric acid","exact_mass":185.993,"inchikey":"OSJPPGNTCRNQQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":184.985,"smiles":"OC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426637","spectrum_index":1449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03911-2350 3-Aminoisobutanoic acid","exact_mass":103.063,"inchikey":"QCHPKSFMDHPSNR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC(CN)C(O)=O","spectrum_id":"CCMSLIB00000426638","spectrum_index":1450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05785-2442 Indole-3-carbinol","exact_mass":147.068,"inchikey":"IVYPNXXAYMYVSP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.076,"smiles":"OCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426639","spectrum_index":1451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00735-1041 Hydroxyphenylacetylglycine","exact_mass":209.069,"inchikey":"CPPDWYIPKSSNNM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":210.077,"smiles":"OC(=O)CNC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426640","spectrum_index":1452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00840-1186 Salicyluric acid","exact_mass":195.053,"inchikey":"ONJSZLXSECQROL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":196.061,"smiles":"OC(=O)CNC(=O)C1=CC=CC=C1O","spectrum_id":"CCMSLIB00000426641","spectrum_index":1453},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01490-1609 Vanylglycol","exact_mass":184.074,"inchikey":"FBWPWWWZWKPJFL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":183.066,"smiles":"COC1=CC(=CC=C1O)C(O)CO","spectrum_id":"CCMSLIB00000426642","spectrum_index":1454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00756-1087 L-Hexanoylcarnitine","exact_mass":259.178,"inchikey":"VVPRQWTYSNDTEA-LLVKDONJSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":260.186,"smiles":"CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426644","spectrum_index":1455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00803-1144 Beta-N-Acetylglucosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-FMDGEEDCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426645","spectrum_index":1456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04437-2385 Diethanolamine","exact_mass":105.079,"inchikey":"ZBCBWPMODOFKDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.087,"smiles":"OCCNCCO","spectrum_id":"CCMSLIB00000426646","spectrum_index":1457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00351-565 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid","exact_mass":118.063,"inchikey":"VEXDRERIMPLZLU-IUYQGCFVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"C[C@@H](O)[C@H](C)C(O)=O","spectrum_id":"CCMSLIB00000426647","spectrum_index":1458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01406-1561 Niacinamide","exact_mass":122.048,"inchikey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.056,"smiles":"NC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426648","spectrum_index":1459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00164-260 Methylamine","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000426649","spectrum_index":1460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60263-1225 Histamium","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.087,"smiles":"NCCC1=CN=CN1","spectrum_id":"CCMSLIB00000426650","spectrum_index":1461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01348-1528 SM(d18:1/18:0)","exact_mass":731.607,"inchikey":"LKQLRGMMMAHREN-YJFXYUILSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":732.615,"smiles":"CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\\C=C\\CCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000426651","spectrum_index":1462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02040-1964 4-Methoxycinnamic acid","exact_mass":178.063,"inchikey":"AFDXODALSZRGIH-QPJJXVBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":179.071,"smiles":"COC1=CC=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426652","spectrum_index":1463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01262-1494 Maltotriose","exact_mass":504.169,"inchikey":"FYGDTMLNYKFZSV-DZOUCCHMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":505.177,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426653","spectrum_index":1464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00021-36 Iodotyrosine","exact_mass":306.971,"inchikey":"UQTZMGFTRHFAAM-ZETCQYMHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.978,"smiles":"N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426654","spectrum_index":1465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00248-426 Thyroxine","exact_mass":776.687,"inchikey":"XUIIKFGFIJCVMT-LBPRGKRZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":777.695,"smiles":"N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426655","spectrum_index":1466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00508-726 Ribitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-ZXFHETKHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426657","spectrum_index":1467},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00500-717 4-Hydroxybenzoic acid","exact_mass":138.032,"inchikey":"FJKROLUGYXJWQN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":137.024,"smiles":"OC(=O)C1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426658","spectrum_index":1468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01202-1465 dCMP","exact_mass":307.057,"inchikey":"NCMVOABPESMRCP-SHYZEUOFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.065,"smiles":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","spectrum_id":"CCMSLIB00000426659","spectrum_index":1469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01885-1784 3-Chlorotyrosine","exact_mass":215.035,"inchikey":"ACWBBAGYTKWBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":216.043,"smiles":"NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426660","spectrum_index":1470},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00208-338 Oxoglutaric acid","exact_mass":146.022,"inchikey":"KPGXRSRHYNQIFN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.014,"smiles":"OC(=O)CCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426661","spectrum_index":1471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00557-780 L-Alloisoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-UHNVWZDZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426662","spectrum_index":1472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00214-351 Ornithine","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.098,"smiles":"NCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426663","spectrum_index":1473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00930-1326 trans-Cinnamic acid","exact_mass":148.052,"inchikey":"WBYWAXJHAXSJNI-VOTSOKGWSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.06,"smiles":"OC(=O)\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426664","spectrum_index":1474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00954-1349 trans-Ferulic acid","exact_mass":194.058,"inchikey":"KSEBMYQBYZTDHS-HWKANZROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.066,"smiles":"COC1=C(O)C=CC(\\C=C\\C(O)=O)=C1","spectrum_id":"CCMSLIB00000426665","spectrum_index":1475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01511-1616 Phosphocreatine","exact_mass":211.036,"inchikey":"DRBBFCLWYRJSJZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":212.044,"smiles":"CN(CC(O)=O)C(=N)NP(O)(O)=O","spectrum_id":"CCMSLIB00000426666","spectrum_index":1476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00247-423 Sorbitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-JGWLITMVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426667","spectrum_index":1477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00490-708 Etiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-BNSUEQOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426668","spectrum_index":1478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00670-922 Homo-L-arginine","exact_mass":188.127,"inchikey":"QUOGESRFPZDMMT-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.135,"smiles":"N[C@@H](CCCCNC(N)=N)C(O)=O","spectrum_id":"CCMSLIB00000426669","spectrum_index":1479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03843-2348 Gamma-Caprolactone","exact_mass":114.068,"inchikey":"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CCC1CCC(=O)O1","spectrum_id":"CCMSLIB00000426670","spectrum_index":1480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00112-163 Gamma-Aminobutyric acid","exact_mass":103.063,"inchikey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"NCCCC(O)=O","spectrum_id":"CCMSLIB00000426671","spectrum_index":1481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04816-2414 FAPy-adenine","exact_mass":153.065,"inchikey":"MVYUVUOSXNYQLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.073,"smiles":"NC1=NC=NC(N)=C1NC=O","spectrum_id":"CCMSLIB00000426672","spectrum_index":1482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02302-2049 3-Indolepropionic acid","exact_mass":189.079,"inchikey":"GOLXRNDWAUTYKT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.087,"smiles":"OC(=O)CCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426673","spectrum_index":1483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01900-1818 Ribonolactone","exact_mass":148.037,"inchikey":"CUOKHACJLGPRHD-BXXZVTAOSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.045,"smiles":"OC[C@H]1OC(=O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426674","spectrum_index":1484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03282-2229 1-Methylguanine","exact_mass":165.065,"inchikey":"RFLVMTUMFYRZCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.073,"smiles":"CN1C(N)=NC2=C(NC=N2)C1=O","spectrum_id":"CCMSLIB00000426675","spectrum_index":1485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00234-393 Testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-DYKIIFRCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426676","spectrum_index":1486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01866-1749 3,4-Dihydroxymandelic acid","exact_mass":184.037,"inchikey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.045,"smiles":"OC(C(O)=O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426677","spectrum_index":1487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00405-616 2-Methoxyestradiol","exact_mass":302.188,"inchikey":"CQOQDQWUFQDJMK-SSTWWWIQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.196,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000426678","spectrum_index":1488},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00127-192 D-Glucuronic acid","exact_mass":194.043,"inchikey":"AEMOLEFTQBMNLQ-WAXACMCWSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":193.035,"smiles":"O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000426679","spectrum_index":1489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00859-1213 Methylhippuric acid","exact_mass":193.074,"inchikey":"XTKVNQKOTKPCKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":194.082,"smiles":"COC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426680","spectrum_index":1490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00192-308 L-Cystine","exact_mass":240.024,"inchikey":"LEVWYRKDKASIDU-IMJSIDKUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.032,"smiles":"N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426681","spectrum_index":1491},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00682-946 Indoxyl sulfate","exact_mass":213.01,"inchikey":"BXFFHSIDQOFMLE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":212.002,"smiles":"OS(=O)(=O)OC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426682","spectrum_index":1492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04487-2395 (+)-(S)-Carvone","exact_mass":150.104,"inchikey":"ULDHMXUKGWMISQ-VIFPVBQESA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.112,"smiles":"CC(=C)[C@H]1CC=C(C)C(=O)C1","spectrum_id":"CCMSLIB00000426683","spectrum_index":1493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01545-1645 Pyridoxal","exact_mass":167.058,"inchikey":"RADKZDMFGJYCBB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.066,"smiles":"CC1=C(O)C(C=O)=C(CO)C=N1","spectrum_id":"CCMSLIB00000426684","spectrum_index":1494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06236-2479 Phenylacetaldehyde","exact_mass":120.058,"inchikey":"DTUQWGWMVIHBKE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.065,"smiles":"O=CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426685","spectrum_index":1495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03441-2311 Cinnamaldehyde","exact_mass":132.058,"inchikey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.065,"smiles":"O=C\\C=C\\C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426686","spectrum_index":1496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02925-2168 8,11,14-Eicosatrienoic acid","exact_mass":306.256,"inchikey":"HOBAELRKJCKHQD-QNEBEIHSSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.264,"smiles":"CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426687","spectrum_index":1497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02199-2025 Desaminotyrosine","exact_mass":166.063,"inchikey":"NMHMNPHRMNGLLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426688","spectrum_index":1498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03338-2253 Hydroxylamine","exact_mass":33.0215,"inchikey":"AVXURJPOCDRRFD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":34.0293,"smiles":"NO","spectrum_id":"CCMSLIB00000426690","spectrum_index":1499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00667-912 L-Thyronine","exact_mass":273.1,"inchikey":"KKCIOUWDFWQUBT-AWEZNQCLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":274.108,"smiles":"N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426691","spectrum_index":1500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01197-1459 FADH","exact_mass":787.173,"inchikey":"YPZRHBJKEMOYQH-UYBVJOGSSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":788.181,"smiles":"CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1","spectrum_id":"CCMSLIB00000426692","spectrum_index":1501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00902-1282 NAD","exact_mass":664.117,"inchikey":"BAWFJGJZGIEFAR-NNYOXOHSSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":665.125,"smiles":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426693","spectrum_index":1502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01488-1606 Nicotinic acid","exact_mass":123.032,"inchikey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":124.04,"smiles":"OC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426694","spectrum_index":1503},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02878-2153 Nitrate","exact_mass":61.9878,"inchikey":"NHNBFGGVMKEFGY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":60.98,"smiles":"[O-][N+]([O-])=O","spectrum_id":"CCMSLIB00000426695","spectrum_index":1504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02212-2036 Arachidic acid","exact_mass":312.303,"inchikey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.311,"smiles":"CCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426697","spectrum_index":1505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00073-122 Dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.087,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426698","spectrum_index":1506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00631-863 Deoxycholic acid glycine conjugate","exact_mass":449.314,"inchikey":"WVULKSPCQVQLCU-ZMBDPXIHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":450.322,"smiles":"[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2","spectrum_id":"CCMSLIB00000426699","spectrum_index":1507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00517-741 L-Arginine","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.12,"smiles":"N[C@@H](CCCN=C(N)N)C(O)=O","spectrum_id":"CCMSLIB00000426700","spectrum_index":1508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00058-94 Cyclic AMP","exact_mass":329.053,"inchikey":"IVOMOUWHDPKRLL-KQYNXXCUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":330.06,"smiles":"NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O","spectrum_id":"CCMSLIB00000426701","spectrum_index":1509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00795-1133 Pristanic acid","exact_mass":298.287,"inchikey":"PAHGJZDQXIOYTH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.295,"smiles":"CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O","spectrum_id":"CCMSLIB00000426702","spectrum_index":1510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00295-503 Uridine 5'-diphosphate","exact_mass":404.002,"inchikey":"XCCTYIAWTASOJW-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":405.01,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426703","spectrum_index":1511},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02428-2104 Terephthalic acid","exact_mass":166.027,"inchikey":"KKEYFWRCBNTPAC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":165.019,"smiles":"OC(=O)C1=CC=C(C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426704","spectrum_index":1512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01372-1542 Thiamine pyrophosphate","exact_mass":425.045,"inchikey":"AYEKOFBPNLCAJY-UHFFFAOYSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":426.053,"smiles":"CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","spectrum_id":"CCMSLIB00000426705","spectrum_index":1513},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00223-369 Oxalacetic acid","exact_mass":132.006,"inchikey":"KHPXUQMNIQBQEV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":130.998,"smiles":"OC(=O)CC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426706","spectrum_index":1514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02991-2177 Cysteamine","exact_mass":77.0299,"inchikey":"UFULAYFCSOUIOV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":78.0377,"smiles":"NCCS","spectrum_id":"CCMSLIB00000426707","spectrum_index":1515},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00623-847 Dodecanedioic acid","exact_mass":230.152,"inchikey":"TVIDDXQYHWJXFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":229.144,"smiles":"OC(=O)CCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426708","spectrum_index":1516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01370-1539 Diaminopimelic acid","exact_mass":190.095,"inchikey":"GMKMEZVLHJARHF-WHFBIAKZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.103,"smiles":"N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426709","spectrum_index":1517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00159-248 L-Phenylalanine","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.087,"smiles":"N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426710","spectrum_index":1518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00845-1190 Neopterin","exact_mass":253.081,"inchikey":"BMQYVXCPAOLZOK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":254.089,"smiles":"NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1","spectrum_id":"CCMSLIB00000426711","spectrum_index":1519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02820-2140 Methylimidazoleacetic acid","exact_mass":140.059,"inchikey":"ZHCKPJGJQOPTLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":141.066,"smiles":"CN1C=NC(CC(O)=O)=C1","spectrum_id":"CCMSLIB00000426712","spectrum_index":1520},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00674-934 PA(16:0/16:0)","exact_mass":648.473,"inchikey":"PORPENFLTBBHSG-MGBGTMOVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":647.465,"smiles":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000426713","spectrum_index":1521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03312-2238 Daidzein","exact_mass":254.058,"inchikey":"ZQSIJRDFPHDXIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":255.066,"smiles":"OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O","spectrum_id":"CCMSLIB00000426714","spectrum_index":1522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00786-1123 Oxypurinol","exact_mass":152.033,"inchikey":"HXNFUBHNUDHIGC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.041,"smiles":"O=C1NC2=C(C=NN2)C(=O)N1","spectrum_id":"CCMSLIB00000426715","spectrum_index":1523},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00620-839 Glutaconic acid","exact_mass":130.027,"inchikey":"XVOUMQNXTGKGMA-OWOJBTEDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"OC(=O)C\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426716","spectrum_index":1524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00125-187 Glutathione","exact_mass":307.084,"inchikey":"RWSXRVCMGQZWBV-WDSKDSINSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":308.092,"smiles":"N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426717","spectrum_index":1525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02205-2028 L-Homocysteic acid","exact_mass":183.02,"inchikey":"VBOQYPQEPHKASR-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.028,"smiles":"N[C@@H](CCS(O)(=O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426718","spectrum_index":1526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00609-827 DL-Dopa","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.077,"smiles":"NC(CC1=CC=C(O)C(O)=C1)C(O)=O","spectrum_id":"CCMSLIB00000426719","spectrum_index":1527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00365-583 Epiandrosterone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-QRIARFFBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426720","spectrum_index":1528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00197-320 Indoleacetic acid","exact_mass":175.063,"inchikey":"SEOVTRFCIGRIMH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.071,"smiles":"OC(=O)CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000426721","spectrum_index":1529},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00094-145 Citric acid","exact_mass":192.027,"inchikey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"OC(=O)CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426722","spectrum_index":1530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00172-272 L-Isoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426723","spectrum_index":1531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00355-568 3-Hydroxymethylglutaric acid","exact_mass":162.053,"inchikey":"NPOAOTPXWNWTSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"CC(O)(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426724","spectrum_index":1532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01491-1612 Pyridoxal 5'-phosphate","exact_mass":247.025,"inchikey":"NGVDGCNFYWLIFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":248.032,"smiles":"CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O","spectrum_id":"CCMSLIB00000426725","spectrum_index":1533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01044-1396 2'-Deoxyguanosine 5'-monophosphate","exact_mass":347.063,"inchikey":"LTFMZDNNPPEQNG-KVQBGUIXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":348.071,"smiles":"NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1","spectrum_id":"CCMSLIB00000426726","spectrum_index":1534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00696-971 L-Methionine","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":150.059,"smiles":"CSCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426727","spectrum_index":1535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00752-1076 Methylglutaric acid","exact_mass":146.058,"inchikey":"XJMMNTGIMDZPMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.066,"smiles":"CC(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426728","spectrum_index":1536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00221-362 NADPH","exact_mass":745.091,"inchikey":"ACFIXJIJDZMPPO-NCHANQSKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":746.099,"smiles":"NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426729","spectrum_index":1537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01511-1618 Phosphocreatine","exact_mass":211.036,"inchikey":"DRBBFCLWYRJSJZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":212.044,"smiles":"CN(CC(O)=O)C(=N)NP(O)(O)=O","spectrum_id":"CCMSLIB00000426731","spectrum_index":1538},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00357-574 3-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"WHBMMWSBFZVSSR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CC(O)CC(O)=O","spectrum_id":"CCMSLIB00000426732","spectrum_index":1539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00860-1214 Phenylpropionylglycine","exact_mass":207.09,"inchikey":"YEIQSAXUPKPPBN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":208.097,"smiles":"OC(=O)CNC(=O)CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426734","spectrum_index":1540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00269-470 Sphinganine","exact_mass":301.298,"inchikey":"OTKJDMGTUTTYMP-ZWKOTPCHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.306,"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000426735","spectrum_index":1541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03249-2223 Rutin","exact_mass":610.153,"inchikey":"IKGXIBQEEMLURG-NVPNHPEKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":611.161,"smiles":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426736","spectrum_index":1542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00273-478 Thymidine","exact_mass":242.09,"inchikey":"IQFYYKKMVGJFEH-XLPZGREQSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":243.098,"smiles":"CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426737","spectrum_index":1543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00660-900 D-Fructose","exact_mass":180.063,"inchikey":"RFSUNEUAIZKAJO-ARQDHWQXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426738","spectrum_index":1544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00168-267 L-Asparagine","exact_mass":132.053,"inchikey":"DCXYFEDJOCDNAF-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.061,"smiles":"N[C@@H](CC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426739","spectrum_index":1545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00338-544 2-Hydroxyestradiol","exact_mass":288.173,"inchikey":"DILDHNKDVHLEQB-XSSYPUMDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000426740","spectrum_index":1546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00189-299 Inosine triphosphate","exact_mass":507.98,"inchikey":"HAEJPQIATWHALX-KQYNXXCUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":508.988,"smiles":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000426741","spectrum_index":1547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00575-805 DL-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426742","spectrum_index":1548},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00639-874 Galactaric acid","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-DUHBMQHGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":209.03,"smiles":"O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426743","spectrum_index":1549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01238-1480 N-Acetylserotonin","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.113,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(O)C=C2","spectrum_id":"CCMSLIB00000426744","spectrum_index":1550},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00955-1353 Isoferulic acid","exact_mass":194.058,"inchikey":"QURCVMIEKCOAJU-HWKANZROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":193.05,"smiles":"COC1=C(O)C=C(\\C=C\\C(O)=O)C=C1","spectrum_id":"CCMSLIB00000426745","spectrum_index":1551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01852-1719 All-trans-retinoic acid","exact_mass":300.209,"inchikey":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.217,"smiles":"C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O","spectrum_id":"CCMSLIB00000426746","spectrum_index":1552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00455-665 Allocystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-ROLXFIACSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426747","spectrum_index":1553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01859-1733 Acetaminophen","exact_mass":151.063,"inchikey":"RZVAJINKPMORJF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"CC(=O)NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426748","spectrum_index":1554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00508-725 Ribitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-ZXFHETKHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000426749","spectrum_index":1555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00239-403 Pyridoxine","exact_mass":169.074,"inchikey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"CC1=NC=C(CO)C(CO)=C1O","spectrum_id":"CCMSLIB00000426750","spectrum_index":1556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02393-2098 N-Methyl-D-aspartic acid","exact_mass":147.053,"inchikey":"HOKKHZGPKSLGJE-GSVOUGTGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"CN[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426751","spectrum_index":1557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00126-189 Glycerol 3-phosphate","exact_mass":172.014,"inchikey":"AWUCVROLDVIAJX-GSVOUGTGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.021,"smiles":"OC[C@@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000426752","spectrum_index":1558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00536-760 Adenylsuccinic acid","exact_mass":463.074,"inchikey":"OFBHPPMPBOJXRT-DPXQIYNJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":464.082,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426753","spectrum_index":1559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01921-1843 1,1-Dimethylbiguanide","exact_mass":129.101,"inchikey":"XZWYZXLIPXDOLR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.109,"smiles":"CN(C)C(=N)NC(N)=N","spectrum_id":"CCMSLIB00000426754","spectrum_index":1560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01955-1908 3-Phenylbutyric acid","exact_mass":164.084,"inchikey":"ZZEWMYILWXCRHZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.092,"smiles":"CC(CC(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426755","spectrum_index":1561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01548-1650 D-Ribose 5-phosphate","exact_mass":230.019,"inchikey":"KTVPXOYAKDPRHY-SOOFDHNKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":231.027,"smiles":"OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426756","spectrum_index":1562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00224-372 O-Phosphoethanolamine","exact_mass":141.019,"inchikey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.027,"smiles":"NCCOP(O)(O)=O","spectrum_id":"CCMSLIB00000426758","spectrum_index":1563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00452-660 L-Alpha-aminobutyric acid","exact_mass":103.063,"inchikey":"QWCKQJZIFLGMSD-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426759","spectrum_index":1564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00884-1247 Ribothymidine","exact_mass":258.085,"inchikey":"DWRXFEITVBNRMK-JXOAFFINSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":259.093,"smiles":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O","spectrum_id":"CCMSLIB00000426760","spectrum_index":1565},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02345-2068 Heneicosanoic acid","exact_mass":326.318,"inchikey":"CKDDRHZIAZRDBW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":325.311,"smiles":"CCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426761","spectrum_index":1566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00802-1142 Pterin","exact_mass":163.049,"inchikey":"HNXQXTQTPAJEJL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.057,"smiles":"NC1=NC2=NC=CN=C2C(=O)N1","spectrum_id":"CCMSLIB00000426762","spectrum_index":1567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04980-2415 cis-4-Decenoic acid","exact_mass":170.131,"inchikey":"XKZKQTCECFWKBN-SREVYHEPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.139,"smiles":"CCCCC\\C=C/CCC(O)=O","spectrum_id":"CCMSLIB00000426763","spectrum_index":1568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00468-680 Biopterin","exact_mass":237.086,"inchikey":"LHQIJBMDNUYRAM-DZSWIPIPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1","spectrum_id":"CCMSLIB00000426764","spectrum_index":1569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01184-1452 Methyl propenyl ketone","exact_mass":84.0575,"inchikey":"LABTWGUMFABVFG-ONEGZZNKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":85.0653,"smiles":"C\\C=C\\C(C)=O","spectrum_id":"CCMSLIB00000426765","spectrum_index":1570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00341-551 2-Octenedioic acid","exact_mass":172.074,"inchikey":"BNTPVRGYUHJFHN-HWKANZROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCC\\C=C\\C(O)=O","spectrum_id":"CCMSLIB00000426767","spectrum_index":1571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05008-2441 Lansoprazole","exact_mass":369.076,"inchikey":"MJIHNNLFOKEZEW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":370.084,"smiles":"CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1","spectrum_id":"CCMSLIB00000426768","spectrum_index":1572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00641-881 L-Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.077,"smiles":"N[C@@H](CCC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426769","spectrum_index":1573},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00626-853 Deoxycholic acid","exact_mass":392.293,"inchikey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426770","spectrum_index":1574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00022-40 3-Methoxytyramine","exact_mass":167.095,"inchikey":"DIVQKHQLANKJQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.102,"smiles":"COC1=C(O)C=CC(CCN)=C1","spectrum_id":"CCMSLIB00000426771","spectrum_index":1575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01964-1911 Caffeic acid","exact_mass":180.042,"inchikey":"QAIPRVGONGVQAS-RQOWECAXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"OC(=O)\\C=C/C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426772","spectrum_index":1576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00240-407 Sulfite","exact_mass":79.9568,"inchikey":"LSNNMFCWUKXFEE-UHFFFAOYSA-L","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":80.9646,"smiles":"[O-]S([O-])=O","spectrum_id":"CCMSLIB00000426773","spectrum_index":1577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00493-715 5a-Androstane-3b,17b-diol","exact_mass":292.24,"inchikey":"CBMYJHIOYJEBSB-YSZCXEEOSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":293.248,"smiles":"[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426774","spectrum_index":1578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00012-21 Deoxyuridine","exact_mass":228.075,"inchikey":"MXHRCPNRJAMMIM-SHYZEUOFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":229.082,"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426775","spectrum_index":1579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00095-147 Cytidine monophosphate","exact_mass":323.052,"inchikey":"IERHLVCPSMICTF-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":324.06,"smiles":"NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426776","spectrum_index":1580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00490-709 Etiocholanolone","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-BNSUEQOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.232,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426777","spectrum_index":1581},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01895-1812 Salicylic acid","exact_mass":138.032,"inchikey":"YGSDEFSMJLZEOE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":137.024,"smiles":"OC(=O)C1=CC=CC=C1O","spectrum_id":"CCMSLIB00000426778","spectrum_index":1582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00374-588 17-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-CEGNMAFCSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426779","spectrum_index":1583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00177-283 L-Histidine","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":156.077,"smiles":"N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000426781","spectrum_index":1584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00943-1336 Threonic acid","exact_mass":136.037,"inchikey":"JPIJQSOTBSSVTP-GBXIJSLDSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.045,"smiles":"OC[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426782","spectrum_index":1585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00210-342 Pantothenic acid","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":220.118,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(O)=O","spectrum_id":"CCMSLIB00000426783","spectrum_index":1586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02393-2100 N-Methyl-D-aspartic acid","exact_mass":147.053,"inchikey":"HOKKHZGPKSLGJE-GSVOUGTGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"CN[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426784","spectrum_index":1587},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00807-1153 3-Phosphoglyceric acid","exact_mass":185.993,"inchikey":"OSJPPGNTCRNQQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":184.985,"smiles":"OC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426786","spectrum_index":1588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01257-1491 Spermidine","exact_mass":145.158,"inchikey":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.166,"smiles":"NCCCCNCCCN","spectrum_id":"CCMSLIB00000426787","spectrum_index":1589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01873-1763 Isobutyric acid","exact_mass":88.0524,"inchikey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.0603,"smiles":"CC(C)C(O)=O","spectrum_id":"CCMSLIB00000426788","spectrum_index":1590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00883-1246 L-Valine","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"CC(C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426789","spectrum_index":1591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01844-1697 Methylsuccinic acid","exact_mass":132.042,"inchikey":"WXUAQHNMJWJLTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426790","spectrum_index":1592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00863-1219 Isopropyl alcohol","exact_mass":60.0575,"inchikey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0653,"smiles":"CC(C)O","spectrum_id":"CCMSLIB00000426791","spectrum_index":1593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04812-2405 2,5-Furandicarboxylic acid","exact_mass":156.006,"inchikey":"CHTHALBTIRVDBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.014,"smiles":"OC(=O)C1=CC=C(O1)C(O)=O","spectrum_id":"CCMSLIB00000426792","spectrum_index":1594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00828-1178 Ureidosuccinic acid","exact_mass":176.043,"inchikey":"HLKXYZVTANABHZ-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.051,"smiles":"NC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426793","spectrum_index":1595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03134-2201 Biocytin","exact_mass":372.183,"inchikey":"BAQMYDQNMFBZNA-MNXVOIDGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":373.191,"smiles":"[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2","spectrum_id":"CCMSLIB00000426794","spectrum_index":1596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11751-2502 3-Methoxybenzenepropanoic acid","exact_mass":180.079,"inchikey":"BJJQJLOZWBZEGA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.086,"smiles":"COC1=CC(CCC(O)=O)=CC=C1","spectrum_id":"CCMSLIB00000426795","spectrum_index":1597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01659-1673 Acetone","exact_mass":58.0419,"inchikey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CC(C)=O","spectrum_id":"CCMSLIB00000426796","spectrum_index":1598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02024-1952 Imidazoleacetic acid","exact_mass":126.043,"inchikey":"PRJKNHOMHKJCEJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":127.051,"smiles":"OC(=O)CC1=CN=CN1","spectrum_id":"CCMSLIB00000426797","spectrum_index":1599},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02327-2058 1,11-Undecanedicarboxylic acid","exact_mass":244.167,"inchikey":"DXNCZXXFRKPEPY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":243.16,"smiles":"OC(=O)CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426798","spectrum_index":1600},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02670-2124 Naringenin","exact_mass":272.068,"inchikey":"FTVWIRXFELQLPI-ZDUSSCGKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":271.061,"smiles":"OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1","spectrum_id":"CCMSLIB00000426799","spectrum_index":1601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00251-432 Taurine","exact_mass":125.015,"inchikey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.022,"smiles":"NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000426800","spectrum_index":1602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00640-878 Levoglucosan","exact_mass":162.053,"inchikey":"TWNIBLMWSKIRAT-VFUOTHLCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.061,"smiles":"[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O","spectrum_id":"CCMSLIB00000426801","spectrum_index":1603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04999-2431 Loperamide","exact_mass":476.223,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426802","spectrum_index":1604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00124-184 Fructose 6-phosphate","exact_mass":260.03,"inchikey":"GSXOAOHZAIYLCY-HSUXUTPPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000426803","spectrum_index":1605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00650-886 D-Alpha-aminobutyric acid","exact_mass":103.063,"inchikey":"QWCKQJZIFLGMSD-GSVOUGTGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC[C@@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426804","spectrum_index":1606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00064-105 Creatine","exact_mass":131.069,"inchikey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.077,"smiles":"CN(CC(O)=O)C(N)=N","spectrum_id":"CCMSLIB00000426805","spectrum_index":1607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00898-1273 1-Methylhistamine","exact_mass":125.095,"inchikey":"FHQDWPCFSJMNCT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.103,"smiles":"CN1C=NC(CCN)=C1","spectrum_id":"CCMSLIB00000426806","spectrum_index":1608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00444-649 3-Furoic acid","exact_mass":112.016,"inchikey":"IHCCAYCGZOLTEU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.024,"smiles":"OC(=O)C1=COC=C1","spectrum_id":"CCMSLIB00000426807","spectrum_index":1609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00859-1211 Methylhippuric acid","exact_mass":193.074,"inchikey":"XTKVNQKOTKPCKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":194.082,"smiles":"COC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426808","spectrum_index":1610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00557-779 L-Alloisoleucine","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-UHNVWZDZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.102,"smiles":"CC[C@@H](C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426809","spectrum_index":1611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00871-1227 5alpha-Cholestanone","exact_mass":386.355,"inchikey":"PESKGJQREUXSRR-UXIWKSIVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":387.363,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000426810","spectrum_index":1612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01565-1652 Phosphorylcholine","exact_mass":184.074,"inchikey":"YHHSONZFOIEMCP-UHFFFAOYSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":185.082,"smiles":"C[N+](C)(C)CCOP(O)(O)=O","spectrum_id":"CCMSLIB00000426811","spectrum_index":1613},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00402-610 2-Isopropylmalic acid","exact_mass":176.068,"inchikey":"BITYXLXUCSKTJS-ZETCQYMHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":175.061,"smiles":"CC(C)[C@@](O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426812","spectrum_index":1614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00878-1239 Ergosterol","exact_mass":396.339,"inchikey":"DNVPQKQSNYMLRS-KQYMERMZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.347,"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C","spectrum_id":"CCMSLIB00000426813","spectrum_index":1615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00343-554 2-Hydroxyestrone","exact_mass":286.157,"inchikey":"SWINWPBPEKHUOD-JPVZDGGYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.165,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","spectrum_id":"CCMSLIB00000426814","spectrum_index":1616},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01470-1593 Tiglic acid","exact_mass":100.052,"inchikey":"UIERETOOQGIECD-ONEGZZNKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":99.0446,"smiles":"C\\C=C(/C)C(O)=O","spectrum_id":"CCMSLIB00000426815","spectrum_index":1617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00221-361 NADPH","exact_mass":745.091,"inchikey":"ACFIXJIJDZMPPO-NCHANQSKSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":746.099,"smiles":"NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426816","spectrum_index":1618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00124-185 Fructose 6-phosphate","exact_mass":260.03,"inchikey":"GSXOAOHZAIYLCY-HSUXUTPPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":261.038,"smiles":"OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000426817","spectrum_index":1619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03164-2211 Chlorogenic acid","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-JUHZACGLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.103,"smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O","spectrum_id":"CCMSLIB00000426818","spectrum_index":1620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00158-245 L-Tyrosine","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-QMMMGPOBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426819","spectrum_index":1621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00318-532 3,4-Dihydroxyphenylglycol","exact_mass":170.058,"inchikey":"MTVWFVDWRVYDOR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.066,"smiles":"OCC(O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426820","spectrum_index":1622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00759-1091 Glycyl-L-leucine","exact_mass":188.116,"inchikey":"DKEXFJVMVGETOO-LURJTMIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(C)C[C@H](NC(=O)CN)C(O)=O","spectrum_id":"CCMSLIB00000426821","spectrum_index":1623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11745-2499 N-Acetyl-L-methionine","exact_mass":191.062,"inchikey":"XUYPXLNMDZIRQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.069,"smiles":"CSCCC(NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000426822","spectrum_index":1624},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01586-1657 Glucose 1-phosphate","exact_mass":260.03,"inchikey":"HXXFSFRBOHSIMQ-GASJEMHNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":259.022,"smiles":"OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426823","spectrum_index":1625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00982-1377 5-Methylcytidine","exact_mass":257.101,"inchikey":"ZAYHVCMSTBRABG-JXOAFFINSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":258.109,"smiles":"CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N","spectrum_id":"CCMSLIB00000426824","spectrum_index":1626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00245-416 Porphobilinogen","exact_mass":226.095,"inchikey":"QSHWIQZFGQKFMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.103,"smiles":"NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1","spectrum_id":"CCMSLIB00000426825","spectrum_index":1627},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00543-762 Benzenebutanoic acid","exact_mass":164.084,"inchikey":"OBKXEAXTFZPCHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.076,"smiles":"OC(=O)CCCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426826","spectrum_index":1628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01169-1447 4-Aminophenol","exact_mass":109.053,"inchikey":"PLIKAWJENQZMHA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":110.061,"smiles":"NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426827","spectrum_index":1629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11740-2497 Turanose","exact_mass":342.116,"inchikey":"RULSWEULPANCDV-PIXUTMIVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO","spectrum_id":"CCMSLIB00000426828","spectrum_index":1630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00422-625 2-Methylglutaric acid","exact_mass":146.058,"inchikey":"AQYCMVICBNBXNA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.066,"smiles":"CC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426829","spectrum_index":1631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00812-1163 N-Acetyl-L-aspartic acid","exact_mass":175.048,"inchikey":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.056,"smiles":"CC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426830","spectrum_index":1632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06483-2487 D-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UWTATZPHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426831","spectrum_index":1633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00164-262 Methylamine","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000426832","spectrum_index":1634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01864-1745 2-Ketohexanoic acid","exact_mass":130.063,"inchikey":"XNIHZNNZJHYHLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426833","spectrum_index":1635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01644-1667 D-Xylulose","exact_mass":150.053,"inchikey":"ZAQJHHRNXZUBTE-WUJLRWPWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.061,"smiles":"OC[C@@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000426834","spectrum_index":1636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00033-54 Carnosine","exact_mass":226.107,"inchikey":"CQOVPNPJLQNMDC-ZETCQYMHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.114,"smiles":"NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O","spectrum_id":"CCMSLIB00000426835","spectrum_index":1637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00022-39 3-Methoxytyramine","exact_mass":167.095,"inchikey":"DIVQKHQLANKJQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.102,"smiles":"COC1=C(O)C=CC(CCN)=C1","spectrum_id":"CCMSLIB00000426837","spectrum_index":1638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00429-634 17a-Estradiol","exact_mass":272.178,"inchikey":"VOXZDWNPVJITMN-SFFUCWETSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":273.185,"smiles":"[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000426838","spectrum_index":1639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03449-2317 Beta-D-Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-FPRJBGLDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426839","spectrum_index":1640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00175-279 Inosinic acid","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":349.055,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O","spectrum_id":"CCMSLIB00000426840","spectrum_index":1641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01266-1498 L-Sorbose","exact_mass":180.063,"inchikey":"LKDRXBCSQODPBY-BGPJRJDNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426841","spectrum_index":1642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00269-469 Sphinganine","exact_mass":301.298,"inchikey":"OTKJDMGTUTTYMP-ZWKOTPCHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.306,"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000426842","spectrum_index":1643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00272-477 Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"N[C@@H](COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426843","spectrum_index":1644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01138-1430 N-Acetylglutamic acid","exact_mass":189.064,"inchikey":"RFMMMVDNIPUKGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"CC(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426844","spectrum_index":1645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00016-29 Deoxycorticosterone","exact_mass":330.219,"inchikey":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426845","spectrum_index":1646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01851-1714 L-Arabitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-IMJSIDKUSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)C(O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000426847","spectrum_index":1647},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02786-2132 Nitrite","exact_mass":45.9929,"inchikey":"IOVCWXUNBOPUCH-UHFFFAOYSA-M","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":44.9851,"smiles":"[O-]N=O","spectrum_id":"CCMSLIB00000426848","spectrum_index":1648},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00286-484 Uridine diphosphate glucose","exact_mass":566.055,"inchikey":"HSCJRCZFDFQWRP-LPTOLDDLSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":565.047,"smiles":"OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426850","spectrum_index":1649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01494-1613 Acetylphosphate","exact_mass":139.987,"inchikey":"LIPOUNRJVLNBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"CC(=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426851","spectrum_index":1650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00561-782 B-Carotene","exact_mass":536.438,"inchikey":"OENHQHLEOONYIE-JLTXGRSLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":537.446,"smiles":"C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000426852","spectrum_index":1651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01934-1879 L(-)-Nicotine pestanal","exact_mass":162.116,"inchikey":"SNICXCGAKADSCV-JTQLQIEISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.124,"smiles":"CN1CCC[C@H]1C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426853","spectrum_index":1652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00902-1281 NAD","exact_mass":664.117,"inchikey":"BAWFJGJZGIEFAR-NNYOXOHSSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":665.125,"smiles":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426854","spectrum_index":1653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01431-1575 Pyridoxamine","exact_mass":168.09,"inchikey":"NHZMQXZHNVQTQA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.098,"smiles":"CC1=C(O)C(CN)=C(CO)C=N1","spectrum_id":"CCMSLIB00000426855","spectrum_index":1654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00958-1361 trans-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-HNQUOIGGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C/C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426856","spectrum_index":1655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01904-1824 3-Nitrotyrosine","exact_mass":226.059,"inchikey":"FBTSQILOGYXGMD-LURJTMIESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.067,"smiles":"N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O","spectrum_id":"CCMSLIB00000426857","spectrum_index":1656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00783-1118 Propionylglycine","exact_mass":131.058,"inchikey":"WOMAZEJKVZLLFE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"CCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426858","spectrum_index":1657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00423-627 3,4-Dihydroxyhydrocinnamic acid","exact_mass":182.058,"inchikey":"DZAUWHJDUNRCTF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(=O)CCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426859","spectrum_index":1658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00194-315 Anserine","exact_mass":240.122,"inchikey":"MYYIAHXIVFADCU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O","spectrum_id":"CCMSLIB00000426860","spectrum_index":1659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00467-678 Nutriacholic acid","exact_mass":390.277,"inchikey":"DXOCDBGWDZAYRQ-QPVZPPSOSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426861","spectrum_index":1660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60268-1977 N-Acetylputrescinium","exact_mass":130.111,"inchikey":"KLZGKIDSEJWEDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.118,"smiles":"CC(O)=NCCCCN","spectrum_id":"CCMSLIB00000426862","spectrum_index":1661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00130-197 Homogentisic acid","exact_mass":168.042,"inchikey":"IGMNYECMUMZDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"OC(=O)CC1=C(O)C=CC(O)=C1","spectrum_id":"CCMSLIB00000426864","spectrum_index":1662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00364-579 3a,6a,7b-Trihydroxy-5b-cholanoic acid","exact_mass":408.288,"inchikey":"DKPMWHFRUGMUKF-NTPBNISXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":409.295,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000426865","spectrum_index":1663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00568-796 D-Arabitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OCC(O)C(O)C(O)CO","spectrum_id":"CCMSLIB00000426866","spectrum_index":1664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00532-752 Acetylglycine","exact_mass":117.043,"inchikey":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.05,"smiles":"CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426868","spectrum_index":1665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00779-1107 Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426869","spectrum_index":1666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01160-1439 Tricosanoic acid","exact_mass":354.35,"inchikey":"XEZVDURJDFGERA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":355.358,"smiles":"CCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426871","spectrum_index":1667},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00020-33 p-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426872","spectrum_index":1668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00068-108 Epinephrine","exact_mass":183.09,"inchikey":"UCTWMZQNUQWSLP-VIFPVBQESA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"CNC[C@H](O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426873","spectrum_index":1669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04296-2381 Acrylamide","exact_mass":71.0371,"inchikey":"HRPVXLWXLXDGHG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":72.0449,"smiles":"NC(=O)C=C","spectrum_id":"CCMSLIB00000426874","spectrum_index":1670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02820-2141 Methylimidazoleacetic acid","exact_mass":140.059,"inchikey":"ZHCKPJGJQOPTLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":141.066,"smiles":"CN1C=NC(CC(O)=O)=C1","spectrum_id":"CCMSLIB00000426875","spectrum_index":1671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00305-519 Vitamin A","exact_mass":286.23,"inchikey":"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":287.237,"smiles":"C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C","spectrum_id":"CCMSLIB00000426876","spectrum_index":1672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00658-897 CE(16:1(9Z))","exact_mass":622.569,"inchikey":"HODJWNWCVNUPAQ-FSAOOAOSSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":623.577,"smiles":"CCCCCC\\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1","spectrum_id":"CCMSLIB00000426877","spectrum_index":1673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01906-1827 2-Aminoisobutyric acid","exact_mass":103.063,"inchikey":"FUOOLUPWFVMBKG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":104.071,"smiles":"CC(C)(N)C(O)=O","spectrum_id":"CCMSLIB00000426878","spectrum_index":1674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01871-1761 Epicatechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-UKRRQHHQSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.087,"smiles":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426879","spectrum_index":1675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02928-2171 Maltitol","exact_mass":344.132,"inchikey":"VQHSOMBJVWLPSR-WUJBLJFYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":345.14,"smiles":"[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000426880","spectrum_index":1676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00403-614 2-Hydroxyadenine","exact_mass":151.049,"inchikey":"DRAVOWXCEBXPTN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.057,"smiles":"NC1=NC(O)=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000426881","spectrum_index":1677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00720-1013 Levulinic acid","exact_mass":116.047,"inchikey":"JOOXCMJARBKPKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.055,"smiles":"CC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000426882","spectrum_index":1678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00296-504 Uridine","exact_mass":244.07,"inchikey":"DRTQHJPVMGBUCF-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.077,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426883","spectrum_index":1679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02199-2026 Desaminotyrosine","exact_mass":166.063,"inchikey":"NMHMNPHRMNGLLB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000426884","spectrum_index":1680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00764-1099 Hydrocinnamic acid","exact_mass":150.068,"inchikey":"XMIIGOLPHOKFCH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.076,"smiles":"OC(=O)CCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426885","spectrum_index":1681},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04122-2369 Selenocystine","exact_mass":335.913,"inchikey":"JULROCUWKLNBSN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":334.905,"smiles":"NC(C[Se][Se]CC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426886","spectrum_index":1682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04094-2360 Indoxyl","exact_mass":133.053,"inchikey":"PCKPVGOLPKLUHR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.061,"smiles":"OC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426887","spectrum_index":1683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02001-1937 Dimethylmalonic acid","exact_mass":132.042,"inchikey":"OREAFAJWWJHCOT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":133.05,"smiles":"CC(C)(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426888","spectrum_index":1684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05812-2459 Geraniol","exact_mass":154.136,"inchikey":"GLZPCOQZEFWAFX-YFHOEESVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.144,"smiles":"CC(C)=CCC\\C(C)=C/CO","spectrum_id":"CCMSLIB00000426891","spectrum_index":1685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01107-1426 7-Methylguanosine","exact_mass":298.115,"inchikey":"OGHAROSJZRTIOK-KQYNXXCUSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.123,"smiles":"CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2","spectrum_id":"CCMSLIB00000426892","spectrum_index":1686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01218-1469 Coumarin","exact_mass":146.037,"inchikey":"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"O=C1OC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000426893","spectrum_index":1687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00157-242 Hypoxanthine","exact_mass":136.039,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.046,"smiles":"OC1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000426894","spectrum_index":1688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02356-2076 Hexacosanoic acid","exact_mass":396.397,"inchikey":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":397.405,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426895","spectrum_index":1689},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01368-1534 3-Mercaptopyruvic acid","exact_mass":119.988,"inchikey":"OJOLFAIGOXZBCI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":118.98,"smiles":"OC(=O)C(=O)CS","spectrum_id":"CCMSLIB00000426896","spectrum_index":1690},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00669-918 Ortho-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"CCVYRRGZDBSHFU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000426897","spectrum_index":1691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00491-710 3-Methyl-2-oxovaleric acid","exact_mass":130.063,"inchikey":"JVQYSWDUAOAHFM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(C)C(=O)C(O)=O","spectrum_id":"CCMSLIB00000426898","spectrum_index":1692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00828-1180 Ureidosuccinic acid","exact_mass":176.043,"inchikey":"HLKXYZVTANABHZ-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":177.051,"smiles":"NC(=O)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426899","spectrum_index":1693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04815-2410 4-Hydroxy-3-methylbenzoic acid","exact_mass":152.047,"inchikey":"LTFHNKUKQYVHDX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000426900","spectrum_index":1694},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02350-2073 Octadecanol","exact_mass":270.292,"inchikey":"GLDOVTGHNKAZLK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":269.284,"smiles":"CCCCCCCCCCCCCCCCCCO","spectrum_id":"CCMSLIB00000426902","spectrum_index":1695},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00118-169 Homovanillic acid","exact_mass":182.058,"inchikey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":181.05,"smiles":"COC1=CC(CC(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000426903","spectrum_index":1696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00897-1270 7-Methylguanine","exact_mass":165.065,"inchikey":"FZWGECJQACGGTI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.073,"smiles":"CN1C=NC2=C1C(=O)N=C(N)N2","spectrum_id":"CCMSLIB00000426904","spectrum_index":1697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00350-562 3-Hydroxysebacic acid","exact_mass":218.115,"inchikey":"OQYZCCKCJQWHIE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.123,"smiles":"OC(CCCCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426905","spectrum_index":1698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00034-59 Adenine","exact_mass":135.054,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.062,"smiles":"NC1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000426906","spectrum_index":1699},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00397-605 2-Pyrocatechuic acid","exact_mass":154.027,"inchikey":"GLDQAMYCGOIJDV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":153.019,"smiles":"OC(=O)C1=CC=CC(O)=C1O","spectrum_id":"CCMSLIB00000426907","spectrum_index":1700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01856-1723 Protocatechuic acid","exact_mass":154.027,"inchikey":"YQUVCSBJEUQKSH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":155.034,"smiles":"OC(=O)C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426908","spectrum_index":1701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00439-638 2-Furoylglycine","exact_mass":169.038,"inchikey":"KSPQDMRTZZYQLM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.045,"smiles":"OC(=O)CNC(=O)C1=CC=CO1","spectrum_id":"CCMSLIB00000426910","spectrum_index":1702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00128-196 Guanidoacetic acid","exact_mass":117.054,"inchikey":"BPMFZUMJYQTVII-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.062,"smiles":"NC(=N)NCC(O)=O","spectrum_id":"CCMSLIB00000426911","spectrum_index":1703},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02786-2133 Nitrite","exact_mass":45.9929,"inchikey":"IOVCWXUNBOPUCH-UHFFFAOYSA-M","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":44.9851,"smiles":"[O-]N=O","spectrum_id":"CCMSLIB00000426912","spectrum_index":1704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00866-1221 N-Acetyl-L-tyrosine","exact_mass":223.084,"inchikey":"CAHKINHBCWCHCF-JTQLQIEISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":224.092,"smiles":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426913","spectrum_index":1705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01848-1706 Imipramine","exact_mass":280.194,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.202,"smiles":"CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426914","spectrum_index":1706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00904-1288 Citrulline","exact_mass":175.096,"inchikey":"RHGKLRLOHDJJDR-BYPYZUCNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.104,"smiles":"N[C@@H](CCCNC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426915","spectrum_index":1707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00896-1266 Taurodeoxycholic acid","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-VAYUFCLWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":500.305,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000426916","spectrum_index":1708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00678-941 Isovalerylglycine","exact_mass":159.09,"inchikey":"ZRQXMKMBBMNNQC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":160.097,"smiles":"CC(C)CC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426918","spectrum_index":1709},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00893-1257 Suberic acid","exact_mass":174.089,"inchikey":"TYFQFVWCELRYAO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426919","spectrum_index":1710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00754-1081 3-Hydroxyisovaleric acid","exact_mass":118.063,"inchikey":"AXFYFNCPONWUHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"CC(C)(O)CC(O)=O","spectrum_id":"CCMSLIB00000426920","spectrum_index":1711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00002-6 1,3-Diaminopropane","exact_mass":74.0844,"inchikey":"XFNJVJPLKCPIBV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":75.0922,"smiles":"NCCCN","spectrum_id":"CCMSLIB00000426922","spectrum_index":1712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01491-1611 Pyridoxal 5'-phosphate","exact_mass":247.025,"inchikey":"NGVDGCNFYWLIFO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":248.032,"smiles":"CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O","spectrum_id":"CCMSLIB00000426923","spectrum_index":1713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00641-879 L-Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.077,"smiles":"N[C@@H](CCC(N)=O)C(O)=O","spectrum_id":"CCMSLIB00000426924","spectrum_index":1714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00742-1053 Homocysteine","exact_mass":135.035,"inchikey":"FFFHZYDWPBMWHY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"NC(CCS)C(O)=O","spectrum_id":"CCMSLIB00000426925","spectrum_index":1715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01406-1560 Niacinamide","exact_mass":122.048,"inchikey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.056,"smiles":"NC(=O)C1=CN=CC=C1","spectrum_id":"CCMSLIB00000426926","spectrum_index":1716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00670-923 Homo-L-arginine","exact_mass":188.127,"inchikey":"QUOGESRFPZDMMT-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.135,"smiles":"N[C@@H](CCCCNC(N)=N)C(O)=O","spectrum_id":"CCMSLIB00000426927","spectrum_index":1717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04321-2383 (+)-Limonene","exact_mass":136.125,"inchikey":"XMGQYMWWDOXHJM-JTQLQIEISA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":137.133,"smiles":"CC(=C)[C@@H]1CCC(C)=CC1","spectrum_id":"CCMSLIB00000426928","spectrum_index":1718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02048-1968 m-Cresol","exact_mass":108.058,"inchikey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC(O)=CC=C1","spectrum_id":"CCMSLIB00000426929","spectrum_index":1719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02059-1974 12-Hydroxydodecanoic acid","exact_mass":216.173,"inchikey":"ZDHCZVWCTKTBRY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":217.18,"smiles":"OCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426930","spectrum_index":1720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03345-2254 Alpha-D-Glucose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-DVKNGEFBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426932","spectrum_index":1721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00206-333 N6-Acetyl-L-lysine","exact_mass":188.116,"inchikey":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426933","spectrum_index":1722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00325-539 3-Hydroxysuberic acid","exact_mass":190.084,"inchikey":"ARJZZFJXSNJKGR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.092,"smiles":"OC(CCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426935","spectrum_index":1723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02404-2101 Alpha-Hydroxyhippuric acid","exact_mass":195.053,"inchikey":"GCWCVCCEIQXUQU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":196.061,"smiles":"OC(NC(=O)C1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426936","spectrum_index":1724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00229-383 Nicotinamide ribotide","exact_mass":334.057,"inchikey":"DAYLJWODMCOQEW-TURQNECASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":335.064,"smiles":"NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426937","spectrum_index":1725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00920-1308 11a-Hydroxyprogesterone","exact_mass":330.219,"inchikey":"BFZHCUBIASXHPK-ODYOLWGQSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":331.227,"smiles":"[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","spectrum_id":"CCMSLIB00000426938","spectrum_index":1726},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00094-146 Citric acid","exact_mass":192.027,"inchikey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":191.019,"smiles":"OC(=O)CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426939","spectrum_index":1727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03553-2328 Stachyose","exact_mass":666.222,"inchikey":"UQZIYBXSHAGNOE-XNSRJBNMSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426940","spectrum_index":1728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00073-120 Dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.087,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426941","spectrum_index":1729},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02780-2130 Catechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-DZGCQCFKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":289.071,"smiles":"O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426942","spectrum_index":1730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00351-566 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid","exact_mass":118.063,"inchikey":"VEXDRERIMPLZLU-IUYQGCFVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"C[C@@H](O)[C@H](C)C(O)=O","spectrum_id":"CCMSLIB00000426943","spectrum_index":1731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04815-2411 4-Hydroxy-3-methylbenzoic acid","exact_mass":152.047,"inchikey":"LTFHNKUKQYVHDX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.055,"smiles":"CC1=CC(=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000426944","spectrum_index":1732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03306-2233 Phloretin","exact_mass":274.084,"inchikey":"VGEREEWJJVICBM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":275.092,"smiles":"OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1","spectrum_id":"CCMSLIB00000426945","spectrum_index":1733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01930-1871 Ranitidine","exact_mass":314.141,"inchikey":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.149,"smiles":"CN\\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O","spectrum_id":"CCMSLIB00000426946","spectrum_index":1734},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01151-1438 Allose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-HOWGCPQDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":179.056,"smiles":"[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O","spectrum_id":"CCMSLIB00000426947","spectrum_index":1735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00754-1080 3-Hydroxyisovaleric acid","exact_mass":118.063,"inchikey":"AXFYFNCPONWUHW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.071,"smiles":"CC(C)(O)CC(O)=O","spectrum_id":"CCMSLIB00000426948","spectrum_index":1736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00222-365 L-Palmitoylcarnitine","exact_mass":399.335,"inchikey":"XOMRRQXKHMYMOC-OAQYLSRUSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":400.343,"smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000426949","spectrum_index":1737},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00023-42 (S)-3-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"DBXBTMSZEOQQDU-VKHMYHEASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"C[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000426950","spectrum_index":1738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00042-70 Acetic acid","exact_mass":60.0211,"inchikey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.029,"smiles":"CC(O)=O","spectrum_id":"CCMSLIB00000426951","spectrum_index":1739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04983-2422 Dimethyl sulfone","exact_mass":94.0089,"inchikey":"HHVIBTZHLRERCL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":95.0167,"smiles":"CS(C)(=O)=O","spectrum_id":"CCMSLIB00000426952","spectrum_index":1740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00212-347 N-Acetylgalactosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-CBQIKETKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426954","spectrum_index":1741},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00291-494 Vanillylmandelic acid","exact_mass":198.053,"inchikey":"CGQCWMIAEPEHNQ-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":197.045,"smiles":"COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000426955","spectrum_index":1742},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00286-483 Uridine diphosphate glucose","exact_mass":566.055,"inchikey":"HSCJRCZFDFQWRP-LPTOLDDLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":565.047,"smiles":"OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426956","spectrum_index":1743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01889-1792 Theophylline","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C2=C(NC=N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000426957","spectrum_index":1744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00207-335 Oleic acid","exact_mass":282.256,"inchikey":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":283.264,"smiles":"CCCCCCCC\\C=C/CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426958","spectrum_index":1745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00014-24 Deoxycytidine","exact_mass":227.091,"inchikey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":228.098,"smiles":"NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1","spectrum_id":"CCMSLIB00000426959","spectrum_index":1746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00745-1061 Homocarnosine","exact_mass":240.122,"inchikey":"CCLQKVKJOGVQLU-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.13,"smiles":"NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000426960","spectrum_index":1747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00590-813 Glutarylglycine","exact_mass":189.064,"inchikey":"NBLKTRLPZFCMJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"OC(=O)CCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000426961","spectrum_index":1748},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02345-2067 Heneicosanoic acid","exact_mass":326.318,"inchikey":"CKDDRHZIAZRDBW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":325.311,"smiles":"CCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000426962","spectrum_index":1749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01864-1744 2-Ketohexanoic acid","exact_mass":130.063,"inchikey":"XNIHZNNZJHYHLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000426963","spectrum_index":1750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03157-2207 Guanidinosuccinic acid","exact_mass":175.059,"inchikey":"VVHOUVWJCQOYGG-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":176.067,"smiles":"NC(=N)N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426965","spectrum_index":1751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01397-1553 Guanosine monophosphate","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UUOKFMHZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":364.066,"smiles":"NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","spectrum_id":"CCMSLIB00000426966","spectrum_index":1752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00752-1075 Methylglutaric acid","exact_mass":146.058,"inchikey":"XJMMNTGIMDZPMU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.066,"smiles":"CC(CC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000426967","spectrum_index":1753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01537-1633 6-Hydroxydopamine","exact_mass":169.074,"inchikey":"DIVDFFZHCJEHGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":170.082,"smiles":"NCCC1=C(O)C=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426968","spectrum_index":1754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00423-628 3,4-Dihydroxyhydrocinnamic acid","exact_mass":182.058,"inchikey":"DZAUWHJDUNRCTF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.066,"smiles":"OC(=O)CCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000426971","spectrum_index":1755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02359-2079 Phenylpropiolic acid","exact_mass":146.037,"inchikey":"XNERWVPQCYSMLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.045,"smiles":"OC(=O)C#CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000426972","spectrum_index":1756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00187-296 L-Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":106.05,"smiles":"N[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000426973","spectrum_index":1757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01885-1785 3-Chlorotyrosine","exact_mass":215.035,"inchikey":"ACWBBAGYTKWBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":216.043,"smiles":"NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426974","spectrum_index":1758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01955-1909 3-Phenylbutyric acid","exact_mass":164.084,"inchikey":"ZZEWMYILWXCRHZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.092,"smiles":"CC(CC(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426975","spectrum_index":1759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03543-2322 Butanal","exact_mass":72.0575,"inchikey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCCC=O","spectrum_id":"CCMSLIB00000426978","spectrum_index":1760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00099-157 L-Cystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426979","spectrum_index":1761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02096-2000 3-Indolebutyric acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426980","spectrum_index":1762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00803-1145 Beta-N-Acetylglucosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-FMDGEEDCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000426981","spectrum_index":1763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01522-1624 Methylguanidine","exact_mass":73.064,"inchikey":"CHJJGSNFBQVOTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":74.0718,"smiles":"CNC(N)=N","spectrum_id":"CCMSLIB00000426982","spectrum_index":1764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60243-1570 Putrescine","exact_mass":88.1001,"inchikey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":89.1079,"smiles":"NCCCCN","spectrum_id":"CCMSLIB00000426984","spectrum_index":1765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00706-988 L-Aspartyl-L-phenylalanine","exact_mass":280.106,"inchikey":"YZQCXOFQZKCETR-UWVGGRQHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.114,"smiles":"N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000426985","spectrum_index":1766},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00448-655 Adipic acid","exact_mass":146.058,"inchikey":"WNLRTRBMVRJNCN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":145.05,"smiles":"OC(=O)CCCCC(O)=O","spectrum_id":"CCMSLIB00000426986","spectrum_index":1767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01848-1705 Imipramine","exact_mass":280.194,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":281.202,"smiles":"CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12","spectrum_id":"CCMSLIB00000426987","spectrum_index":1768},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00634-865 Citraconic acid","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-IHWYPQMZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":129.019,"smiles":"C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426988","spectrum_index":1769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00873-1234 4-Methylcatechol","exact_mass":124.052,"inchikey":"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":125.06,"smiles":"CC1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000426989","spectrum_index":1770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00883-1244 L-Valine","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"CC(C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000426990","spectrum_index":1771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00126-191 Glycerol 3-phosphate","exact_mass":172.014,"inchikey":"AWUCVROLDVIAJX-GSVOUGTGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.021,"smiles":"OC[C@@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000426991","spectrum_index":1772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00866-1222 N-Acetyl-L-tyrosine","exact_mass":223.084,"inchikey":"CAHKINHBCWCHCF-JTQLQIEISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":224.092,"smiles":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000426992","spectrum_index":1773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03249-2222 Rutin","exact_mass":610.153,"inchikey":"IKGXIBQEEMLURG-NVPNHPEKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":611.161,"smiles":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000426993","spectrum_index":1774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01860-1736 Paraxanthine","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C=NC2=C1C(=O)N(C)C(=O)N2","spectrum_id":"CCMSLIB00000426994","spectrum_index":1775},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00329-541 2-Phenylbutyric acid","exact_mass":164.084,"inchikey":"OFJWFSNDPCAWDK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.076,"smiles":"CCC(C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000426995","spectrum_index":1776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00295-501 Uridine 5'-diphosphate","exact_mass":404.002,"inchikey":"XCCTYIAWTASOJW-XVFCMESISA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":405.01,"smiles":"O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000426996","spectrum_index":1777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01494-1615 Acetylphosphate","exact_mass":139.987,"inchikey":"LIPOUNRJVLNBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"CC(=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000426997","spectrum_index":1778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00072-118 cis-Aconitic acid","exact_mass":174.016,"inchikey":"GTZCVFVGUGFEME-IWQZZHSRSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.024,"smiles":"OC(=O)C\\C(=C\\C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426998","spectrum_index":1779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00656-895 Cysteineglutathione disulfide","exact_mass":426.088,"inchikey":"BNRXZEPOHPEEAS-PPSBICQBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":427.096,"smiles":"N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000426999","spectrum_index":1780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00730-1028 Isobutyrylglycine","exact_mass":145.074,"inchikey":"DCICDMMXFIELDF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.082,"smiles":"CC(C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000427000","spectrum_index":1781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00718-1006 Isovaleric acid","exact_mass":102.068,"inchikey":"GWYFCOCPABKNJV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":103.076,"smiles":"CC(C)CC(O)=O","spectrum_id":"CCMSLIB00000427001","spectrum_index":1782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00070-112 Pipecolic acid","exact_mass":129.079,"inchikey":"HXEACLLIILLPRG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.087,"smiles":"OC(=O)C1CCCCN1","spectrum_id":"CCMSLIB00000427002","spectrum_index":1783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00715-1001 Kynurenic acid","exact_mass":189.043,"inchikey":"HCZHHEIFKROPDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.05,"smiles":"OC(=O)C1=CC(=O)C2=CC=CC=C2N1","spectrum_id":"CCMSLIB00000427004","spectrum_index":1784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00257-447 Thiosulfate","exact_mass":111.929,"inchikey":"DHCDFWKWKRSZHF-UHFFFAOYSA-L","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.937,"smiles":"[O-]S([S-])(=O)=O","spectrum_id":"CCMSLIB00000427005","spectrum_index":1785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01525-1626 Imidazole","exact_mass":68.0374,"inchikey":"RAXXELZNTBOGNW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":69.0453,"smiles":"N1C=CN=C1","spectrum_id":"CCMSLIB00000427006","spectrum_index":1786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02545-2118 Galacturonic acid","exact_mass":194.043,"inchikey":"IAJILQKETJEXLJ-RSJOWCBRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.05,"smiles":"O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427007","spectrum_index":1787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00798-1136 Oenanthic ether","exact_mass":158.131,"inchikey":"TVQGDYNRXLTQAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCC(=O)OCC","spectrum_id":"CCMSLIB00000427008","spectrum_index":1788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02043-1966 5-Phenylvaleric acid","exact_mass":178.099,"inchikey":"BYHDDXPKOZIZRV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":179.107,"smiles":"OC(=O)CCCCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427009","spectrum_index":1789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00206-331 N6-Acetyl-L-lysine","exact_mass":188.116,"inchikey":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":189.124,"smiles":"CC(=O)NCCCC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427011","spectrum_index":1790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02043-1967 5-Phenylvaleric acid","exact_mass":178.099,"inchikey":"BYHDDXPKOZIZRV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":179.107,"smiles":"OC(=O)CCCCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427012","spectrum_index":1791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03352-2260 Menthol","exact_mass":156.151,"inchikey":"NOOLISFMXDJSKH-KXUCPTDWSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":157.159,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","spectrum_id":"CCMSLIB00000427014","spectrum_index":1792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00126-190 Glycerol 3-phosphate","exact_mass":172.014,"inchikey":"AWUCVROLDVIAJX-GSVOUGTGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":173.021,"smiles":"OC[C@@H](O)COP(O)(O)=O","spectrum_id":"CCMSLIB00000427015","spectrum_index":1793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00296-506 Uridine","exact_mass":244.07,"inchikey":"DRTQHJPVMGBUCF-XVFCMESISA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":245.077,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O","spectrum_id":"CCMSLIB00000427017","spectrum_index":1794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01894-1808 Aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-QWRGUYRKSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":295.129,"smiles":"COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O","spectrum_id":"CCMSLIB00000427019","spectrum_index":1795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03418-2298 D-Tagatose","exact_mass":180.063,"inchikey":"BJHIKXHVCXFQLS-PQLUHFTBSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000427020","spectrum_index":1796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01926-1859 17a-Ethynylestradiol","exact_mass":296.178,"inchikey":"BFPYWIDHMRZLRN-SLHNCBLASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.185,"smiles":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","spectrum_id":"CCMSLIB00000427021","spectrum_index":1797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01370-1540 Diaminopimelic acid","exact_mass":190.095,"inchikey":"GMKMEZVLHJARHF-WHFBIAKZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.103,"smiles":"N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427022","spectrum_index":1798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01167-1444 Pyruvaldehyde","exact_mass":72.0211,"inchikey":"AIJULSRZWUXGPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.029,"smiles":"CC(=O)C=O","spectrum_id":"CCMSLIB00000427023","spectrum_index":1799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00801-1139 Phytanic acid","exact_mass":312.303,"inchikey":"RLCKHJSFHOZMDR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":313.311,"smiles":"CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O","spectrum_id":"CCMSLIB00000427024","spectrum_index":1800},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00555-776 3-Methyladipic acid","exact_mass":160.074,"inchikey":"SYEOWUNSTUDKGM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"C[C@@H](CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000427025","spectrum_index":1801},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00806-1151 Myristic acid","exact_mass":228.209,"inchikey":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":227.201,"smiles":"CCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427026","spectrum_index":1802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00325-537 3-Hydroxysuberic acid","exact_mass":190.084,"inchikey":"ARJZZFJXSNJKGR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":191.092,"smiles":"OC(CCCCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000427027","spectrum_index":1803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00422-624 2-Methylglutaric acid","exact_mass":146.058,"inchikey":"AQYCMVICBNBXNA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.066,"smiles":"CC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427028","spectrum_index":1804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00189-300 Inosine triphosphate","exact_mass":507.98,"inchikey":"HAEJPQIATWHALX-KQYNXXCUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":508.988,"smiles":"O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O","spectrum_id":"CCMSLIB00000427029","spectrum_index":1805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00450-656 5-Hydroxylysine","exact_mass":162.1,"inchikey":"YSMODUONRAFBET-UHNVWZDZSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":163.108,"smiles":"NC[C@H](O)CC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427030","spectrum_index":1806},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00893-1258 Suberic acid","exact_mass":174.089,"inchikey":"TYFQFVWCELRYAO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":173.081,"smiles":"OC(=O)CCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427031","spectrum_index":1807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00294-500 Urea","exact_mass":60.0324,"inchikey":"XSQUKJJJFZCRTK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":61.0402,"smiles":"NC(N)=O","spectrum_id":"CCMSLIB00000427032","spectrum_index":1808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00906-1294 Trimethylamine","exact_mass":59.0735,"inchikey":"GETQZCLCWQTVFV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":60.0813,"smiles":"CN(C)C","spectrum_id":"CCMSLIB00000427033","spectrum_index":1809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01926-1857 17a-Ethynylestradiol","exact_mass":296.178,"inchikey":"BFPYWIDHMRZLRN-SLHNCBLASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":297.185,"smiles":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]","spectrum_id":"CCMSLIB00000427034","spectrum_index":1810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02917-2161 D-Xylitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-NGQZWQHPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)C(O)[C@H](O)CO","spectrum_id":"CCMSLIB00000427035","spectrum_index":1811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00658-898 CE(16:1(9Z))","exact_mass":622.569,"inchikey":"HODJWNWCVNUPAQ-FSAOOAOSSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":623.577,"smiles":"CCCCCC\\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1","spectrum_id":"CCMSLIB00000427036","spectrum_index":1812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03464-2321 4-Guanidinobutanoic acid","exact_mass":145.085,"inchikey":"TUHVEAJXIMEOSA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.093,"smiles":"NC(N)=NCCCC(O)=O","spectrum_id":"CCMSLIB00000427037","spectrum_index":1813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04225-2374 2-Oxoarginine","exact_mass":173.08,"inchikey":"ARBHXJXXVVHMET-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.088,"smiles":"NC(N)=NCCCC(=O)C(O)=O","spectrum_id":"CCMSLIB00000427038","spectrum_index":1814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00575-804 DL-Homocystine","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":269.063,"smiles":"NC(CCSSCCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427040","spectrum_index":1815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03290-2230 Gulonic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-KKQCNMDGSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427041","spectrum_index":1816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03431-2308 L-Histidinol","exact_mass":141.09,"inchikey":"ZQISRDCJNBUVMM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.098,"smiles":"N[C@H](CO)CC1=CN=CN1","spectrum_id":"CCMSLIB00000427042","spectrum_index":1817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03447-2314 Tryptophanol","exact_mass":161.084,"inchikey":"MBBOMCVGYCRMEA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.092,"smiles":"OCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000427043","spectrum_index":1818},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00119-173 Glyoxylic acid","exact_mass":74.0004,"inchikey":"HHLFWLYXYJOTON-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":72.9926,"smiles":"OC(=O)C=O","spectrum_id":"CCMSLIB00000427044","spectrum_index":1819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01867-1750 4-Aminohippuric acid","exact_mass":194.069,"inchikey":"HSMNQINEKMPTIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.077,"smiles":"NC1=CC=C(C=C1)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000427045","spectrum_index":1820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00250-428 Pyrophosphate","exact_mass":173.912,"inchikey":"XPPKVPWEQAFLFU-UHFFFAOYSA-J","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.92,"smiles":"[O-]P([O-])(=O)OP([O-])([O-])=O","spectrum_id":"CCMSLIB00000427046","spectrum_index":1821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02308-2053 Hydroxycobalamin","exact_mass":1346.57,"inchikey":"DQOCFCZRZOAIBN-WZHZPDAFSA-L","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":1347.58,"smiles":"[Co++].O.OC[C@H]1O[C@@]([H])([C@H](O)[C@]1([H])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])[N-]\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=C1C=C(C)C(C)=C2","spectrum_id":"CCMSLIB00000427047","spectrum_index":1822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00269-471 Sphinganine","exact_mass":301.298,"inchikey":"OTKJDMGTUTTYMP-ZWKOTPCHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":302.306,"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000427048","spectrum_index":1823},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00039-68 Butyric acid","exact_mass":88.0524,"inchikey":"FERIUCNNQQJTOY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":87.0446,"smiles":"CCCC(O)=O","spectrum_id":"CCMSLIB00000427049","spectrum_index":1824},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00426-631 Citramalic acid","exact_mass":148.037,"inchikey":"XFTRTWQBIOMVPK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":147.029,"smiles":"CC(O)(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427050","spectrum_index":1825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03843-2346 Gamma-Caprolactone","exact_mass":114.068,"inchikey":"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":115.076,"smiles":"CCC1CCC(=O)O1","spectrum_id":"CCMSLIB00000427051","spectrum_index":1826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00819-1166 Normetanephrine","exact_mass":183.09,"inchikey":"YNYAYWLBAHXHLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"COC1=CC(=CC=C1O)C(O)CN","spectrum_id":"CCMSLIB00000427052","spectrum_index":1827},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00623-848 Dodecanedioic acid","exact_mass":230.152,"inchikey":"TVIDDXQYHWJXFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":229.144,"smiles":"OC(=O)CCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427053","spectrum_index":1828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00257-445 Thiosulfate","exact_mass":111.929,"inchikey":"DHCDFWKWKRSZHF-UHFFFAOYSA-L","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":112.937,"smiles":"[O-]S([S-])(=O)=O","spectrum_id":"CCMSLIB00000427054","spectrum_index":1829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01138-1431 N-Acetylglutamic acid","exact_mass":189.064,"inchikey":"RFMMMVDNIPUKGG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.072,"smiles":"CC(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427055","spectrum_index":1830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04110-2365 Phosphonoacetate","exact_mass":139.987,"inchikey":"XUYJLQHKOGNDPB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"OC(=O)CP(O)(O)=O","spectrum_id":"CCMSLIB00000427057","spectrum_index":1831},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00023-43 (S)-3-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"DBXBTMSZEOQQDU-VKHMYHEASA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"C[C@@H](CO)C(O)=O","spectrum_id":"CCMSLIB00000427058","spectrum_index":1832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02902-2159 Delta-Tocopherol","exact_mass":402.35,"inchikey":"GZIFEOYASATJEH-VHFRWLAGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":403.358,"smiles":"CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2","spectrum_id":"CCMSLIB00000427059","spectrum_index":1833},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00714-997 Hippuric acid","exact_mass":179.058,"inchikey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":178.05,"smiles":"OC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427060","spectrum_index":1834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02108-2009 Methylcysteine","exact_mass":135.035,"inchikey":"IDIDJDIHTAOVLG-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":136.043,"smiles":"CSC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427061","spectrum_index":1835},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00872-1231 Tetradecanedioic acid","exact_mass":258.183,"inchikey":"HQHCYKULIHKCEB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":257.175,"smiles":"OC(=O)CCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427062","spectrum_index":1836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00153-238 Estriol","exact_mass":288.173,"inchikey":"PROQIPRRNZUXQM-ZXXIGWHRSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.18,"smiles":"[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","spectrum_id":"CCMSLIB00000427063","spectrum_index":1837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00164-261 Methylamine","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000427064","spectrum_index":1838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00859-1212 Methylhippuric acid","exact_mass":193.074,"inchikey":"XTKVNQKOTKPCKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":194.082,"smiles":"COC(=O)CNC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427065","spectrum_index":1839},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00407-620 2-Hydroxy-3-methylbutyric acid","exact_mass":118.063,"inchikey":"NGEWQZIDQIYUNV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.055,"smiles":"CC(C)C(O)C(O)=O","spectrum_id":"CCMSLIB00000427066","spectrum_index":1840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02005-1941 Methionine sulfoxide","exact_mass":165.046,"inchikey":"QEFRNWWLZKMPFJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":166.054,"smiles":"CS(=O)CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000427067","spectrum_index":1841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01049-1402 Gamma-Glutamylcysteine","exact_mass":250.062,"inchikey":"RITKHVBHSGLULN-WHFBIAKZSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":251.07,"smiles":"N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427068","spectrum_index":1842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00903-1283 Tetrahydrocortisone","exact_mass":364.225,"inchikey":"SYGWGHVTLUBCEM-SDYDLROXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":365.233,"smiles":"[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000427069","spectrum_index":1843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00688-954 Isovalerylcarnitine","exact_mass":245.163,"inchikey":"IGQBPDJNUXPEMT-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":246.171,"smiles":"CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000427070","spectrum_index":1844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01389-1549 Melatonin","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":233.129,"smiles":"COC1=CC2=C(NC=C2CCNC(C)=O)C=C1","spectrum_id":"CCMSLIB00000427071","spectrum_index":1845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00468-682 Biopterin","exact_mass":237.086,"inchikey":"LHQIJBMDNUYRAM-DZSWIPIPSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":238.094,"smiles":"C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1","spectrum_id":"CCMSLIB00000427072","spectrum_index":1846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00036-62 Taurocholic acid","exact_mass":515.292,"inchikey":"WBWWGRHZICKQGZ-BKXUXKPJSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":516.299,"smiles":"[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000427073","spectrum_index":1847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03966-2354 Selenomethionine","exact_mass":196.995,"inchikey":"RJFAYQIBOAGBLC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":198.003,"smiles":"C[Se]CCC(N)C(O)=O","spectrum_id":"CCMSLIB00000427074","spectrum_index":1848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01366-1533 Purine","exact_mass":120.044,"inchikey":"KDCGOANMDULRCW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.051,"smiles":"N1C=NC2=C1C=NC=N2","spectrum_id":"CCMSLIB00000427075","spectrum_index":1849},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02327-2060 1,11-Undecanedicarboxylic acid","exact_mass":244.167,"inchikey":"DXNCZXXFRKPEPY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":243.16,"smiles":"OC(=O)CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427076","spectrum_index":1850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60291-261 Methylammonium","exact_mass":31.0422,"inchikey":"BAVYZALUXZFZLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":32.05,"smiles":"CN","spectrum_id":"CCMSLIB00000427077","spectrum_index":1851},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03424-2304 1-Hexadecanol","exact_mass":242.261,"inchikey":"BXWNKGSJHAJOGX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":241.253,"smiles":"CCCCCCCCCCCCCCCCO","spectrum_id":"CCMSLIB00000427078","spectrum_index":1852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00246-419 Tetrahydrofuran","exact_mass":72.0575,"inchikey":"WYURNTSHIVDZCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"C1CCOC1","spectrum_id":"CCMSLIB00000427079","spectrum_index":1853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01881-1780 Propylene glycol","exact_mass":76.0524,"inchikey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":77.0603,"smiles":"CC(O)CO","spectrum_id":"CCMSLIB00000427080","spectrum_index":1854},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02878-2154 Nitrate","exact_mass":61.9878,"inchikey":"NHNBFGGVMKEFGY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":60.98,"smiles":"[O-][N+]([O-])=O","spectrum_id":"CCMSLIB00000427081","spectrum_index":1855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00849-1199 Rhamnose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-JFNONXLTSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000427082","spectrum_index":1856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03290-2232 Gulonic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-KKQCNMDGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427083","spectrum_index":1857},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03075-2192 Flavone","exact_mass":222.068,"inchikey":"VHBFFQKBGNRLFZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":221.06,"smiles":"O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427084","spectrum_index":1858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00748-1065 L-3-Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-MRVPVSSYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"O[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000427085","spectrum_index":1859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00795-1134 Pristanic acid","exact_mass":298.287,"inchikey":"PAHGJZDQXIOYTH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":299.295,"smiles":"CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O","spectrum_id":"CCMSLIB00000427087","spectrum_index":1860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02107-2004 Phthalic acid","exact_mass":166.027,"inchikey":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.034,"smiles":"OC(=O)C1=CC=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000427088","spectrum_index":1861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60064-516 Tryptamine","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":161.108,"smiles":"NCCC1=CNC2=CC=CC=C12","spectrum_id":"CCMSLIB00000427089","spectrum_index":1862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01587-1660 Phenylglyoxylic acid","exact_mass":150.032,"inchikey":"FAQJJMHZNSSFSM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)C(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427090","spectrum_index":1863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00300-512 Uracil","exact_mass":112.027,"inchikey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":113.035,"smiles":"O=C1NC=CC(=O)N1","spectrum_id":"CCMSLIB00000427091","spectrum_index":1864},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00434-635 Homoveratric acid","exact_mass":196.074,"inchikey":"WUAXWQRULBZETB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":195.066,"smiles":"COC1=CC=C(CC(O)=O)C=C1OC","spectrum_id":"CCMSLIB00000427092","spectrum_index":1865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00408-622 2-Methyl-3-ketovaleric acid","exact_mass":130.063,"inchikey":"QTLYPQZWYOHATR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.071,"smiles":"CCC(=O)C(C)C(O)=O","spectrum_id":"CCMSLIB00000427093","spectrum_index":1866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03431-2307 L-Histidinol","exact_mass":141.09,"inchikey":"ZQISRDCJNBUVMM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":142.098,"smiles":"N[C@H](CO)CC1=CN=CN1","spectrum_id":"CCMSLIB00000427094","spectrum_index":1867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00719-1010 L-Homoserine","exact_mass":119.058,"inchikey":"UKAUYVFTDYCKQA-VKHMYHEASA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"N[C@@H](CCO)C(O)=O","spectrum_id":"CCMSLIB00000427095","spectrum_index":1868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00158-246 L-Tyrosine","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-QMMMGPOBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","spectrum_id":"CCMSLIB00000427096","spectrum_index":1869},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00669-920 Ortho-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"CCVYRRGZDBSHFU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=CC=C1O","spectrum_id":"CCMSLIB00000427097","spectrum_index":1870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00908-1297 5alpha-Cholestanol","exact_mass":388.371,"inchikey":"QYIXCDOBOSTCEI-QCYZZNICSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":389.378,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000427098","spectrum_index":1871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01336-1521 3,4-Dihydroxybenzeneacetic acid","exact_mass":168.042,"inchikey":"CFFZDZCDUFSOFZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.05,"smiles":"OC(=O)CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000427099","spectrum_index":1872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00508-727 Ribitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-ZXFHETKHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":153.076,"smiles":"OC[C@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000427100","spectrum_index":1873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01973-1917 9-Methyluric acid","exact_mass":182.044,"inchikey":"XJEJWDFDVPDMAS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.052,"smiles":"CN1C(=O)NC2=C1NC(=O)NC2=O","spectrum_id":"CCMSLIB00000427101","spectrum_index":1874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02229-2042 3-Phenoxypropionic acid","exact_mass":166.063,"inchikey":"BUSOTUQRURCMCM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCOC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427102","spectrum_index":1875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02835-2147 Danazol","exact_mass":337.204,"inchikey":"POZRVZJJTULAOH-LHZXLZLDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":338.212,"smiles":"[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3","spectrum_id":"CCMSLIB00000427105","spectrum_index":1876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00895-1262 Acetylcholine","exact_mass":146.118,"inchikey":"OIPILFWXSMYKGL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":147.126,"smiles":"CC(=O)OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000427106","spectrum_index":1877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01266-1500 L-Sorbose","exact_mass":180.063,"inchikey":"LKDRXBCSQODPBY-BGPJRJDNSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427107","spectrum_index":1878},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01586-1658 Glucose 1-phosphate","exact_mass":260.03,"inchikey":"HXXFSFRBOHSIMQ-GASJEMHNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":259.022,"smiles":"OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427108","spectrum_index":1879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00959-1365 Tiglylglycine","exact_mass":157.074,"inchikey":"WRUSVQOKJIDBLP-HWKANZROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":158.082,"smiles":"C\\C=C(/C)C(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000427109","spectrum_index":1880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00529-751 5-Dodecenoic acid","exact_mass":198.162,"inchikey":"IJBFSOLHRKELLR-FPLPWBNLSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":199.17,"smiles":"CCCCCC\\C=C/CCCC(O)=O","spectrum_id":"CCMSLIB00000427110","spectrum_index":1881},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01311-1515 D-Lactic acid","exact_mass":90.0317,"inchikey":"JVTAAEKCZFNVCJ-UWTATZPHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":89.0239,"smiles":"C[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427111","spectrum_index":1882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00748-1067 L-3-Phenyllactic acid","exact_mass":166.063,"inchikey":"VOXXWSYKYCBWHO-MRVPVSSYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"O[C@H](CC1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000427112","spectrum_index":1883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00701-980 Hexanoylglycine","exact_mass":173.105,"inchikey":"UPCKIPHSXMXJOX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.113,"smiles":"CCCCCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000427113","spectrum_index":1884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00529-749 5-Dodecenoic acid","exact_mass":198.162,"inchikey":"IJBFSOLHRKELLR-FPLPWBNLSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":199.17,"smiles":"CCCCCC\\C=C/CCCC(O)=O","spectrum_id":"CCMSLIB00000427115","spectrum_index":1885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02006-1946 2,3-Diaminopropionic acid","exact_mass":104.059,"inchikey":"PECYZEOJVXMISF-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":105.066,"smiles":"NC[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427116","spectrum_index":1886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01891-1799 m-Aminobenzoic acid","exact_mass":137.048,"inchikey":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":138.055,"smiles":"NC1=CC=CC(=C1)C(O)=O","spectrum_id":"CCMSLIB00000427117","spectrum_index":1887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02329-2061 Oxalic acid","exact_mass":89.9953,"inchikey":"MUBZPKHOEPUJKR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0031,"smiles":"OC(=O)C(O)=O","spectrum_id":"CCMSLIB00000427118","spectrum_index":1888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00802-1143 Pterin","exact_mass":163.049,"inchikey":"HNXQXTQTPAJEJL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.057,"smiles":"NC1=NC2=NC=CN=C2C(=O)N1","spectrum_id":"CCMSLIB00000427119","spectrum_index":1889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00010-13 2-Methoxyestrone","exact_mass":300.173,"inchikey":"WHEUWNKSCXYKBU-QPWUGHHJSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":301.18,"smiles":"[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3","spectrum_id":"CCMSLIB00000427120","spectrum_index":1890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00965-1371 Hypotaurine","exact_mass":109.02,"inchikey":"VVIUBCNYACGLLV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":110.028,"smiles":"NCCS(O)=O","spectrum_id":"CCMSLIB00000427121","spectrum_index":1891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01257-1492 Spermidine","exact_mass":145.158,"inchikey":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":146.166,"smiles":"NCCCCNCCCN","spectrum_id":"CCMSLIB00000427122","spectrum_index":1892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01900-1816 Ribonolactone","exact_mass":148.037,"inchikey":"CUOKHACJLGPRHD-BXXZVTAOSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":149.045,"smiles":"OC[C@H]1OC(=O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427123","spectrum_index":1893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00193-310 Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":193.035,"smiles":"OC(C(CC(O)=O)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427124","spectrum_index":1894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01721-1680 DL-O-Phosphoserine","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":186.017,"smiles":"NC(COP(O)(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427125","spectrum_index":1895},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00733-1035 Hyodeoxycholic acid","exact_mass":392.293,"inchikey":"DGABKXLVXPYZII-CDONHWFASA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000427126","spectrum_index":1896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00246-420 Tetrahydrofuran","exact_mass":72.0575,"inchikey":"WYURNTSHIVDZCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"C1CCOC1","spectrum_id":"CCMSLIB00000427127","spectrum_index":1897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00883-1245 L-Valine","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"CC(C)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427128","spectrum_index":1898},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00535-757 Caproic acid","exact_mass":116.084,"inchikey":"FUZZWVXGSFPDMH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":115.076,"smiles":"CCCCCC(O)=O","spectrum_id":"CCMSLIB00000427129","spectrum_index":1899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00805-1148 Pyrrolidonecarboxylic acid","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)C1CCC(=O)N1","spectrum_id":"CCMSLIB00000427130","spectrum_index":1900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00455-667 Allocystathionine","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-ROLXFIACSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":223.075,"smiles":"N[C@@H](CCSCC(N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427131","spectrum_index":1901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01870-1758 Benzoic acid","exact_mass":122.037,"inchikey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.045,"smiles":"OC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427132","spectrum_index":1902},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00020-34 p-Hydroxyphenylacetic acid","exact_mass":152.047,"inchikey":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"OC(=O)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000427133","spectrum_index":1903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00466-676 3-Methylindole","exact_mass":131.074,"inchikey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.081,"smiles":"CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00000427134","spectrum_index":1904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00363-576 17a-Hydroxypregnenolone","exact_mass":332.235,"inchikey":"JERGUCIJOXJXHF-TVWVXWENSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":333.243,"smiles":"[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000427135","spectrum_index":1905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01129-1428 N-Acetylmannosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-OZRXBMAMSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O","spectrum_id":"CCMSLIB00000427136","spectrum_index":1906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00077-127 Dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-INNQQZFDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":289.217,"smiles":"C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O","spectrum_id":"CCMSLIB00000427138","spectrum_index":1907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01525-1627 Imidazole","exact_mass":68.0374,"inchikey":"RAXXELZNTBOGNW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":69.0453,"smiles":"N1C=CN=C1","spectrum_id":"CCMSLIB00000427140","spectrum_index":1908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00156-241 L-Malic acid","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-REOHCLBHSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":135.029,"smiles":"O[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427141","spectrum_index":1909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00205-329 Phenylpyruvic acid","exact_mass":164.047,"inchikey":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.055,"smiles":"OC(=O)C(=O)CC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427142","spectrum_index":1910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00263-457 Phosphoenolpyruvic acid","exact_mass":167.982,"inchikey":"DTBNBXWJWCWCIK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.99,"smiles":"OC(=O)C(=C)OP(O)(O)=O","spectrum_id":"CCMSLIB00000427143","spectrum_index":1911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02434-2107 Hydroquinone","exact_mass":110.037,"inchikey":"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":111.045,"smiles":"OC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000427144","spectrum_index":1912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03366-2272 Propanal","exact_mass":58.0419,"inchikey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":59.0497,"smiles":"CCC=O","spectrum_id":"CCMSLIB00000427145","spectrum_index":1913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00925-1313 Trimethylamine N-oxide","exact_mass":75.0684,"inchikey":"UYPYRKYUKCHHIB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":76.0762,"smiles":"C[N+](C)(C)[O-]","spectrum_id":"CCMSLIB00000427147","spectrum_index":1914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01372-1543 Thiamine pyrophosphate","exact_mass":425.045,"inchikey":"AYEKOFBPNLCAJY-UHFFFAOYSA-O","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":426.053,"smiles":"CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N","spectrum_id":"CCMSLIB00000427148","spectrum_index":1915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00021-37 Iodotyrosine","exact_mass":306.971,"inchikey":"UQTZMGFTRHFAAM-ZETCQYMHSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":307.978,"smiles":"N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O","spectrum_id":"CCMSLIB00000427149","spectrum_index":1916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03099-2195 1-Methyluric acid","exact_mass":182.044,"inchikey":"QFDRTQONISXGJA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.052,"smiles":"CN1C(=O)NC2=C(NC(=O)N2)C1=O","spectrum_id":"CCMSLIB00000427150","spectrum_index":1917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02210-2031 2-Phenylglycine","exact_mass":151.063,"inchikey":"ZGUNAGUHMKGQNY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":152.071,"smiles":"NC(C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427151","spectrum_index":1918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00246-418 Tetrahydrofuran","exact_mass":72.0575,"inchikey":"WYURNTSHIVDZCO-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"C1CCOC1","spectrum_id":"CCMSLIB00000427152","spectrum_index":1919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00510-733 Aminoadipic acid","exact_mass":161.069,"inchikey":"OYIFNHCXNCRBQI-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":162.077,"smiles":"NC(CCCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427153","spectrum_index":1920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01888-1790 N,N-Dimethylformamide","exact_mass":73.0528,"inchikey":"ZMXDDKWLCZADIW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":74.0606,"smiles":"CN(C)C=O","spectrum_id":"CCMSLIB00000427154","spectrum_index":1921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00625-851 Gluconic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-SQOUGZDYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427155","spectrum_index":1922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04816-2412 FAPy-adenine","exact_mass":153.065,"inchikey":"MVYUVUOSXNYQLL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.073,"smiles":"NC1=NC=NC(N)=C1NC=O","spectrum_id":"CCMSLIB00000427156","spectrum_index":1923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01020-1392 N,N-Dimethylaniline","exact_mass":121.089,"inchikey":"JLTDJTHDQAWBAV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":122.097,"smiles":"CN(C)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427157","spectrum_index":1924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11624-2492 Decyl alcohol","exact_mass":158.167,"inchikey":"MWKFXSUHUHTGQN-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.175,"smiles":"CCCCCCCCCCO","spectrum_id":"CCMSLIB00000427158","spectrum_index":1925},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00623-846 Dodecanedioic acid","exact_mass":230.152,"inchikey":"TVIDDXQYHWJXFK-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":229.144,"smiles":"OC(=O)CCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427159","spectrum_index":1926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02368-2087 Nervonic acid","exact_mass":366.35,"inchikey":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":367.358,"smiles":"CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427160","spectrum_index":1927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00625-849 Gluconic acid","exact_mass":196.058,"inchikey":"RGHNJXZEOKUKBD-SQOUGZDYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":197.066,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427161","spectrum_index":1928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01348-1529 SM(d18:1/18:0)","exact_mass":731.607,"inchikey":"LKQLRGMMMAHREN-YJFXYUILSA-O","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":732.615,"smiles":"CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\\C=C\\CCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000427163","spectrum_index":1929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02545-2116 Galacturonic acid","exact_mass":194.043,"inchikey":"IAJILQKETJEXLJ-RSJOWCBRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":195.05,"smiles":"O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O","spectrum_id":"CCMSLIB00000427164","spectrum_index":1930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02064-1977 N-Acetylputrescine","exact_mass":130.111,"inchikey":"KLZGKIDSEJWEDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.118,"smiles":"CC(=O)NCCCCN","spectrum_id":"CCMSLIB00000427166","spectrum_index":1931},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00555-777 3-Methyladipic acid","exact_mass":160.074,"inchikey":"SYEOWUNSTUDKGM-YFKPBYRVSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":159.066,"smiles":"C[C@@H](CCC(O)=O)CC(O)=O","spectrum_id":"CCMSLIB00000427167","spectrum_index":1932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00798-1137 Oenanthic ether","exact_mass":158.131,"inchikey":"TVQGDYNRXLTQAP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.139,"smiles":"CCCCCCC(=O)OCC","spectrum_id":"CCMSLIB00000427169","spectrum_index":1933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00517-740 L-Arginine","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":175.12,"smiles":"N[C@@H](CCCN=C(N)N)C(O)=O","spectrum_id":"CCMSLIB00000427172","spectrum_index":1934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01545-1644 Pyridoxal","exact_mass":167.058,"inchikey":"RADKZDMFGJYCBB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":168.066,"smiles":"CC1=C(O)C(C=O)=C(CO)C=N1","spectrum_id":"CCMSLIB00000427173","spectrum_index":1935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02899-2156 Ellagic acid","exact_mass":302.006,"inchikey":"AFSDNFLWKVMVRB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":303.014,"smiles":"OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2","spectrum_id":"CCMSLIB00000427174","spectrum_index":1936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00192-309 L-Cystine","exact_mass":240.024,"inchikey":"LEVWYRKDKASIDU-IMJSIDKUSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":241.032,"smiles":"N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427175","spectrum_index":1937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00732-1032 Hydroxykynurenine","exact_mass":224.08,"inchikey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":225.088,"smiles":"NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00000427177","spectrum_index":1938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00177-285 L-Histidine","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":156.077,"smiles":"N[C@@H](CC1=CNC=N1)C(O)=O","spectrum_id":"CCMSLIB00000427178","spectrum_index":1939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01870-1757 Benzoic acid","exact_mass":122.037,"inchikey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":123.045,"smiles":"OC(=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427179","spectrum_index":1940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00473-691 6-Dimethylaminopurine","exact_mass":163.086,"inchikey":"BVIAOQMSVZHOJM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":164.094,"smiles":"CN(C)C1=NC=NC2=C1NC=N2","spectrum_id":"CCMSLIB00000427180","spectrum_index":1941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01476-1597 3-Hydroxyanthranilic acid","exact_mass":153.043,"inchikey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":154.05,"smiles":"NC1=C(O)C=CC=C1C(O)=O","spectrum_id":"CCMSLIB00000427181","spectrum_index":1942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00230-385 N-Acetylneuraminic acid","exact_mass":309.106,"inchikey":"SQVRNKJHWKZAKO-PFQGKNLYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":310.114,"smiles":"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O","spectrum_id":"CCMSLIB00000427182","spectrum_index":1943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01460-1586 Diethylthiophosphate","exact_mass":170.017,"inchikey":"PKUWKAXTAVNIJR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":171.024,"smiles":"CCOP(O)(=S)OCC","spectrum_id":"CCMSLIB00000427183","spectrum_index":1944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00929-1323 L-Tryptophan","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":205.098,"smiles":"N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O","spectrum_id":"CCMSLIB00000427184","spectrum_index":1945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02072-1982 4-Methoxyphenylacetic acid","exact_mass":166.063,"inchikey":"NRPFNQUDKRYCNX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"COC1=CC=C(CC(O)=O)C=C1","spectrum_id":"CCMSLIB00000427185","spectrum_index":1946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02393-2099 N-Methyl-D-aspartic acid","exact_mass":147.053,"inchikey":"HOKKHZGPKSLGJE-GSVOUGTGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":148.061,"smiles":"CN[C@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427187","spectrum_index":1947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01930-1869 Ranitidine","exact_mass":314.141,"inchikey":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":315.149,"smiles":"CN\\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O","spectrum_id":"CCMSLIB00000427188","spectrum_index":1948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00469-683 5-Hydroxymethyluracil","exact_mass":142.038,"inchikey":"JDBGXEHEIRGOBU-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.046,"smiles":"OCC1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000427189","spectrum_index":1949},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00729-1025 Alpha-Hydroxyisobutyric acid","exact_mass":104.047,"inchikey":"BWLBGMIXKSTLSX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"CC(C)(O)C(O)=O","spectrum_id":"CCMSLIB00000427190","spectrum_index":1950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00251-430 Taurine","exact_mass":125.015,"inchikey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":126.022,"smiles":"NCCS(O)(=O)=O","spectrum_id":"CCMSLIB00000427191","spectrum_index":1951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00174-275 L-Fucose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-DHVFOXMCSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427192","spectrum_index":1952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01964-1912 Caffeic acid","exact_mass":180.042,"inchikey":"QAIPRVGONGVQAS-RQOWECAXSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.05,"smiles":"OC(=O)\\C=C/C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000427193","spectrum_index":1953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01238-1479 N-Acetylserotonin","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":219.113,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(O)C=C2","spectrum_id":"CCMSLIB00000427194","spectrum_index":1954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00244-413 Riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-SCRDCRAPSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":377.146,"smiles":"CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1","spectrum_id":"CCMSLIB00000427195","spectrum_index":1955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00308-527 3b-Hydroxy-5-cholenoic acid","exact_mass":374.282,"inchikey":"HIAJCGFYHIANNA-QIZZZRFXSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":375.29,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000427196","spectrum_index":1956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB60268-1975 N-Acetylputrescinium","exact_mass":130.111,"inchikey":"KLZGKIDSEJWEDW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":131.118,"smiles":"CC(O)=NCCCCN","spectrum_id":"CCMSLIB00000427198","spectrum_index":1957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB05008-2440 Lansoprazole","exact_mass":369.076,"inchikey":"MJIHNNLFOKEZEW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":370.084,"smiles":"CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1","spectrum_id":"CCMSLIB00000427199","spectrum_index":1958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01366-1532 Purine","exact_mass":120.044,"inchikey":"KDCGOANMDULRCW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":121.051,"smiles":"N1C=NC2=C1C=NC=N2","spectrum_id":"CCMSLIB00000427200","spectrum_index":1959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00462-671 Allantoin","exact_mass":158.044,"inchikey":"POJWUDADGALRAB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":159.052,"smiles":"NC(=O)NC1NC(=O)NC1=O","spectrum_id":"CCMSLIB00000427203","spectrum_index":1960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00536-759 Adenylsuccinic acid","exact_mass":463.074,"inchikey":"OFBHPPMPBOJXRT-DPXQIYNJSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":464.082,"smiles":"O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427204","spectrum_index":1961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00474-692 Butanone","exact_mass":72.0575,"inchikey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":73.0653,"smiles":"CCC(C)=O","spectrum_id":"CCMSLIB00000427205","spectrum_index":1962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00289-489 Uric acid","exact_mass":168.028,"inchikey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":169.036,"smiles":"O=C1NC2=C(N1)C(=O)NC(=O)N2","spectrum_id":"CCMSLIB00000427206","spectrum_index":1963},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00626-854 Deoxycholic acid","exact_mass":392.293,"inchikey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":391.285,"smiles":"[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C","spectrum_id":"CCMSLIB00000427207","spectrum_index":1964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04296-2380 Acrylamide","exact_mass":71.0371,"inchikey":"HRPVXLWXLXDGHG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":72.0449,"smiles":"NC(=O)C=C","spectrum_id":"CCMSLIB00000427208","spectrum_index":1965},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00622-844 Ethylmalonic acid","exact_mass":132.042,"inchikey":"UKFXDFUAPNAMPJ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":131.034,"smiles":"CCC(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427210","spectrum_index":1966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02818-2138 Alloxan","exact_mass":142.001,"inchikey":"HIMXGTXNXJYFGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.009,"smiles":"O=C1NC(=O)C(=O)C(=O)N1","spectrum_id":"CCMSLIB00000427211","spectrum_index":1967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00783-1117 Propionylglycine","exact_mass":131.058,"inchikey":"WOMAZEJKVZLLFE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.066,"smiles":"CCC(=O)NCC(O)=O","spectrum_id":"CCMSLIB00000427212","spectrum_index":1968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00068-110 Epinephrine","exact_mass":183.09,"inchikey":"UCTWMZQNUQWSLP-VIFPVBQESA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":184.097,"smiles":"CNC[C@H](O)C1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00000427213","spectrum_index":1969},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00011-18 (R)-3-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"WHBMMWSBFZVSSR-GSVOUGTGSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"C[C@@H](O)CC(O)=O","spectrum_id":"CCMSLIB00000427214","spectrum_index":1970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00842-1187 Quinaldic acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)C1=NC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000427216","spectrum_index":1971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01015-1388 N-Formyl-L-methionine","exact_mass":177.046,"inchikey":"PYUSHNKNPOHWEZ-RXMQYKEDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":178.054,"smiles":"CSCC[C@@H](NC=O)C(O)=O","spectrum_id":"CCMSLIB00000427217","spectrum_index":1972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00720-1012 Levulinic acid","exact_mass":116.047,"inchikey":"JOOXCMJARBKPKM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":117.055,"smiles":"CC(=O)CCC(O)=O","spectrum_id":"CCMSLIB00000427218","spectrum_index":1973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00186-292 Alpha-Lactose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-XLOQQCSPSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":343.124,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000427219","spectrum_index":1974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02362-2085 2,4-Diaminobutyric acid","exact_mass":118.074,"inchikey":"OGNSCSPNOLGXSM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":119.082,"smiles":"NCCC(N)C(O)=O","spectrum_id":"CCMSLIB00000427220","spectrum_index":1975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00700-975 Hydroxypropionic acid","exact_mass":90.0317,"inchikey":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":91.0395,"smiles":"OCCC(O)=O","spectrum_id":"CCMSLIB00000427221","spectrum_index":1976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00715-999 Kynurenic acid","exact_mass":189.043,"inchikey":"HCZHHEIFKROPDY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":190.05,"smiles":"OC(=O)C1=CC(=O)C2=CC=CC=C2N1","spectrum_id":"CCMSLIB00000427222","spectrum_index":1977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB06050-2468 o-Tyrosine","exact_mass":181.074,"inchikey":"WRFPVMFCRNYQNR-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":182.082,"smiles":"NC(CC1=CC=CC=C1O)C(O)=O","spectrum_id":"CCMSLIB00000427223","spectrum_index":1978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00245-417 Porphobilinogen","exact_mass":226.095,"inchikey":"QSHWIQZFGQKFMA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":227.103,"smiles":"NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1","spectrum_id":"CCMSLIB00000427224","spectrum_index":1979},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00543-761 Benzenebutanoic acid","exact_mass":164.084,"inchikey":"OBKXEAXTFZPCHS-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":163.076,"smiles":"OC(=O)CCCC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427225","spectrum_index":1980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00913-1302 Vanillactic acid","exact_mass":212.068,"inchikey":"SVYIZYRTOYHQRE-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":213.076,"smiles":"COC1=CC(CC(O)C(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00000427226","spectrum_index":1981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00842-1188 Quinaldic acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)C1=NC2=CC=CC=C2C=C1","spectrum_id":"CCMSLIB00000427228","spectrum_index":1982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB04110-2366 Phosphonoacetate","exact_mass":139.987,"inchikey":"XUYJLQHKOGNDPB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"OC(=O)CP(O)(O)=O","spectrum_id":"CCMSLIB00000427229","spectrum_index":1983},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01490-1607 Vanylglycol","exact_mass":184.074,"inchikey":"FBWPWWWZWKPJFL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":183.066,"smiles":"COC1=CC(=CC=C1O)C(O)CO","spectrum_id":"CCMSLIB00000427230","spectrum_index":1984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00871-1228 5alpha-Cholestanone","exact_mass":386.355,"inchikey":"PESKGJQREUXSRR-UXIWKSIVSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":387.363,"smiles":"[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C","spectrum_id":"CCMSLIB00000427231","spectrum_index":1985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00064-107 Creatine","exact_mass":131.069,"inchikey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":132.077,"smiles":"CN(CC(O)=O)C(N)=N","spectrum_id":"CCMSLIB00000427232","spectrum_index":1986},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00228-380 Phenol","exact_mass":94.0419,"inchikey":"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":93.034,"smiles":"OC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427233","spectrum_index":1987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01169-1446 4-Aminophenol","exact_mass":109.053,"inchikey":"PLIKAWJENQZMHA-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":110.061,"smiles":"NC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00000427234","spectrum_index":1988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00191-304 L-Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-REOHCLBHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":134.045,"smiles":"N[C@@H](CC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427235","spectrum_index":1989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01889-1794 Theophylline","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C2=C(NC=N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000427237","spectrum_index":1990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01843-1694 N-Acryloylglycine","exact_mass":129.043,"inchikey":"LZCXCXDOGAEFQX-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":130.05,"smiles":"OC(=O)CNC(=O)C=C","spectrum_id":"CCMSLIB00000427238","spectrum_index":1991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00902-1280 NAD","exact_mass":664.117,"inchikey":"BAWFJGJZGIEFAR-NNYOXOHSSA-O","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":665.125,"smiles":"NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000427239","spectrum_index":1992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01494-1614 Acetylphosphate","exact_mass":139.987,"inchikey":"LIPOUNRJVLNBCD-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":140.995,"smiles":"CC(=O)OP(O)(O)=O","spectrum_id":"CCMSLIB00000427240","spectrum_index":1993},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00397-604 2-Pyrocatechuic acid","exact_mass":154.027,"inchikey":"GLDQAMYCGOIJDV-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":153.019,"smiles":"OC(=O)C1=CC=CC(O)=C1O","spectrum_id":"CCMSLIB00000427241","spectrum_index":1994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB11745-2500 N-Acetyl-L-methionine","exact_mass":191.062,"inchikey":"XUYPXLNMDZIRQH-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":192.069,"smiles":"CSCCC(NC(C)=O)C(O)=O","spectrum_id":"CCMSLIB00000427242","spectrum_index":1995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03355-2262 5-Aminopentanoic acid","exact_mass":117.079,"inchikey":"JJMDCOVWQOJGCB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":118.087,"smiles":"NCCCCC(O)=O","spectrum_id":"CCMSLIB00000427243","spectrum_index":1996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02818-2139 Alloxan","exact_mass":142.001,"inchikey":"HIMXGTXNXJYFGB-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":143.009,"smiles":"O=C1NC(=O)C(=O)C(=O)N1","spectrum_id":"CCMSLIB00000427244","spectrum_index":1997},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00202-326 Methylmalonic acid","exact_mass":118.027,"inchikey":"ZIYVHBGGAOATLY-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":117.019,"smiles":"CC(C(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427245","spectrum_index":1998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00174-276 L-Fucose","exact_mass":164.068,"inchikey":"SHZGCJCMOBCMKK-DHVFOXMCSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":165.076,"smiles":"C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427246","spectrum_index":1999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02229-2041 3-Phenoxypropionic acid","exact_mass":166.063,"inchikey":"BUSOTUQRURCMCM-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":167.071,"smiles":"OC(=O)CCOC1=CC=CC=C1","spectrum_id":"CCMSLIB00000427247","spectrum_index":2000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00167-265 L-Threonine","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":120.066,"smiles":"C[C@@H](O)[C@H](N)C(O)=O","spectrum_id":"CCMSLIB00000427248","spectrum_index":2001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01296-1507 Maltotetraose","exact_mass":666.222,"inchikey":"LUEWUZLMQUOBSB-AYQJAVFRSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":667.23,"smiles":"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427249","spectrum_index":2002},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00782-1113 Octadecanedioic acid","exact_mass":314.246,"inchikey":"BNJOQKFENDDGSC-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":313.238,"smiles":"OC(=O)CCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00000427251","spectrum_index":2003},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00011-17 (R)-3-Hydroxybutyric acid","exact_mass":104.047,"inchikey":"WHBMMWSBFZVSSR-GSVOUGTGSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":103.04,"smiles":"C[C@@H](O)CC(O)=O","spectrum_id":"CCMSLIB00000427252","spectrum_index":2004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB02039-1961 2-Pyrrolidinone","exact_mass":85.0528,"inchikey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":86.0606,"smiles":"O=C1CCCN1","spectrum_id":"CCMSLIB00000427253","spectrum_index":2005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB03418-2299 D-Tagatose","exact_mass":180.063,"inchikey":"BJHIKXHVCXFQLS-PQLUHFTBSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.071,"smiles":"OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00000427254","spectrum_index":2006},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00703-981 Mandelic acid","exact_mass":152.047,"inchikey":"IWYDHOAUDWTVEP-ZETCQYMHSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"Negative","ionization":null,"precursor_mz":151.04,"smiles":"O[C@H](C(O)=O)C1=CC=CC=C1","spectrum_id":"CCMSLIB00000427255","spectrum_index":2007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00765-1102 Mannitol","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-KVTDHHQDSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":183.087,"smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000427256","spectrum_index":2008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00840-1185 Salicyluric acid","exact_mass":195.053,"inchikey":"ONJSZLXSECQROL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":196.061,"smiles":"OC(=O)CNC(=O)C1=CC=CC=C1O","spectrum_id":"CCMSLIB00000427257","spectrum_index":2009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00684-950 L-Kynurenine","exact_mass":208.085,"inchikey":"YGPSJZOEDVAXAB-QMMMGPOBSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":209.093,"smiles":"N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O","spectrum_id":"CCMSLIB00000427258","spectrum_index":2010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00378-591 2-Methylbutyroylcarnitine","exact_mass":245.163,"inchikey":"IHCPDBBYTYJYIL-UHFFFAOYSA-N","instrument":"Quattro_QQQ:10eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":246.171,"smiles":"CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000427259","spectrum_index":2011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01871-1760 Epicatechin","exact_mass":290.079,"inchikey":"PFTAWBLQPZVEMU-UKRRQHHQSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":291.087,"smiles":"O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1","spectrum_id":"CCMSLIB00000427260","spectrum_index":2012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01889-1793 Theophylline","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":181.073,"smiles":"CN1C2=C(NC=N2)C(=O)N(C)C1=O","spectrum_id":"CCMSLIB00000427261","spectrum_index":2013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB00212-348 N-Acetylgalactosamine","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-CBQIKETKSA-N","instrument":"Quattro_QQQ:40eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":222.098,"smiles":"CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000427262","spectrum_index":2014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMDB:HMDB01067-1413 N-Acetylaspartylglutamic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"Quattro_QQQ:25eV","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"Positive","ionization":null,"precursor_mz":305.098,"smiles":"CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O","spectrum_id":"CCMSLIB00000427263","spectrum_index":2015}]
