RT (min) | Average m/z | Metabolite name | Adduct type | Reference m/z | Error (ppm) | Formula | Ontology | INCHIKEY |
---|---|---|---|---|---|---|---|---|
1.07 | 89.0231 | Lactate | [M−H]− | 89.0229 | 3.0 | C3H6O3 | Alpha hydroxy acids and derivatives | JVTAAEKCZFNVCJ-REOHCLBHSA-N |
1.12 | 117.0181 | Succinate | [M−H]− | 117.0182 | − 0.7 | C4H6O4 | Dicarboxylic acids and derivatives | KDYFGRWQOYBRFD-UHFFFAOYSA-N |
1.32 | 218.1384 | Propionyl carnitine | [M+H]+ | 218.1387 | − 1.5 | C10H19NO4 | Acyl carnitines | UFAHZIUFPNSHSL-UHFFFAOYNA-N |
1.34 | 140.0338 | 6-Hydroxynicotinic acid | [M+H]+ | 140.0342 | − 2.9 | C6H5NO3 | Pyridinecarboxylic acids | BLHCMGRVFXRYRN-UHFFFAOYSA-N |
1.35 | 182.0452 | 4-Pyridoxic acid | [M−H]− | 182.0451 | 0.8 | C8H9NO4 | Pyridinecarboxylic acids | HXACOUQIXZGNBF-UHFFFAOYSA-N |
184.0600 | [M+H]+ | 184.0604 | − 2.2 | |||||
1.53 | 283.0671 | Xanthosin | [M−H]− | 283.0680 | − 3.3 | C10H12N4O6 | Purine nucleosides | UBORTCNDUKBEOP-UUOKFMHZSA-N |
1.59 | 191.0186 | Citric acid | [M−H]− | 191.0191 | − 2.5 | C6H8O7 | Tricarboxylic acids and derivatives | KRKNYBCHXYNGOX-UHFFFAOYSA-N |
2.14 | 146.0597 | 2-Hydroxyquinoline | [M+H]+ | 146.0600 | − 2.4 | C9H7NO | Hydroquinolones | LISFMEBWQUVKPJ-UHFFFAOYSA-N |
2.70 | 218.1025 | Pantothenate (Vitamin B5) | [M−H]− | 218.1034 | − 4.0 | C9H17NO5 | Secondary alcohols | GHOKWGTUZJEAQD-ZETCQYMHSA-N |
220.1179 | [M+H]+ | 220.1180 | − 0.3 | |||||
2.85 | 232.1543 | Butyryl carnitine | [M+H]+ | 232.1553 | − 4.5 | C11H21NO4 | Acyl carnitines | LRCNOZRCYBNMEP-UHFFFAOYNA-N |
3.26 | 162.0545 | Indole-3-carboxylic acid | [M+H]+ | 162.0550 | − 2.7 | C9H7NO2 | Indolecarboxylic acids and derivatives | KMAKOBLIOCQGJP-UHFFFAOYSA-N |
160.0392 | [M−H]− | 160.0394 | − 1.2 | |||||
3.26 | 117.0549 | 2-Hydroxyvaleric acid | [M−H]− | 117.0552 | − 2.8 | C5H10O3 | Hydroxy fatty acids | JRHWHSJDIILJAT-UHFFFAOYSA-N |
3.28 | 188.9857 | 2,5-Dihydroxybenzenesulfonate | [M−H]− | 188.9863 | − 3.4 | C6H6O5S | Benzenesulfonic acids and derivatives | IKQCSJBQLWJEPU-UHFFFAOYSA-N |
3.60 | 194.0446 | 4-Hydroxyhippuric acid | [M−H]− | 194.0452 | − 3.3 | C9H9NO4 | Hippuric acids | ZMHLUFWWWPBTIU-UHFFFAOYSA-N |
3.63 | 203.0814 | l-Tryptophan | [M−H]− | 203.0819 | − 2.4 | C11H12N2O2 | Indolyl carboxylic acids and derivatives | QIVBCDIJIAJPQS-VIFPVBQESA-N |
3.73 | 181.0494 | 4-Hydroxyphenyllactic acid | [M−H]− | 181.0498 | − 2.0 | C9H10O4 | Phenylpropanoic acids | JVGVDSSUAVXRDY-UHFFFAOYSA-N |
3.76 | 158.0812 | N-Isovalerylglycine | [M−H]− | 158.0810 | 1.5 | C7H13NO3 | N-acyl-alpha amino acids | ZRQXMKMBBMNNQC-UHFFFAOYSA-N |
4.14 | 190.0488 | Kynurenic acid | [M+H]+ | 190.0499 | − 5.7 | C10H7NO3 | Quinoline carboxylic acids | HCZHHEIFKROPDY-UHFFFAOYSA-N |
4.21 | 175.0599 | 2-Isopropylmalic acid | [M−H]− | 175.0607 | − 4.2 | C7H12O5 | Hydroxy fatty acids | BITYXLXUCSKTJS-UHFFFAOYSA-N |
4.31 | 784.1497 | FAD | [M−H]− | 784.1500 | − 0.4 | C27H33N9O15P2 | Flavin nucleotides | VWWQXMAJTJZDQX-UYBVJOGSSA-N |
4.53 | 212.0014 | 3-Indoxylsulfate | [M−H]− | 212.0018 | − 1.7 | C8H7NO4S | Arylsulfates | BXFFHSIDQOFMLE-UHFFFAOYSA-N |
4.71 | 178.0503 | Hippurate | [M−H]− | 178.0510 | − 3.9 | C9H9NO3 | Hippuric acids | QIAFMBKCNZACKA-UHFFFAOYSA-N |
4.73 | 160.0393 | 2,8-Quinolinediol | [M−H]− | 160.0395 | − 1.2 | C9H7NO2 | Quinolones and derivatives | ZXZKYYHTWHJHFT-UHFFFAOYSA-N |
162.0545 | [M+H]+ | 162.0550 | − 2.9 | |||||
5.10 | 153.0183 | 2,3-Dihydroxybenzoate | [M−H]− | 153.0182 | 1.0 | C7H6O4 | Salicylic acids | GLDQAMYCGOIJDV-UHFFFAOYSA-N |
5.25 | 131.0704 | 2-Hydroxyisocaproic acid | [M−H]− | 131.0709 | − 3.7 | C6H12O3 | Hydroxy fatty acids | LVRFTAZAXQPQHI-UHFFFAOYSA-N |
5.27 | 377.1453 | Riboflavin | [M+H]+ | 377.1456 | − 0.7 | C17H20N4O6 | Flavins | AUNGANRZJHBGPY-SCRDCRAPSA-N |
375.1303 | [M−H]− | 375.1310 | − 1.9 | |||||
5.34 | 192.0658 | Phenylacetylglycine | [M−H]− | 192.0660 | − 1.2 | C10H11NO3 | N-acyl-alpha amino acids | UTYVDVLMYQPLQB-UHFFFAOYSA-N |
5.93 | 194.0449 | alpha-Hydroxyhippuric acid | [M−H]− | 194.0458 | − 4.6 | C9H9NO4 | Hippuric acids | GCWCVCCEIQXUQU-UHFFFAOYSA-N |
5.93 | 150.0550 | N-Methylanthranilic acid | [M−H]− | 150.0552 | − 1.3 | C8H9NO2 | Aminobenzoic acids | WVMBPWMAQDVZCM-UHFFFAOYSA-N |
6.06 | 147.0442 | 3-Isochromanone | [M−H]− | 147.0443 | − 0.9 | C9H8O2 | 2-benzopyrans | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
6.06 | 165.0549 | 3-phenyllactic acid | [M−H]− | 165.0557 | − 4.7 | C9H10O3 | Phenylpropanoic acids | VOXXWSYKYCBWHO-UHFFFAOYSA-N |
6.54 | 204.0662 | Indolelactic acid | [M−H]− | 204.0657 | 2.6 | C11H11NO3 | Indolyl carboxylic acids and derivatives | XGILAAMKEQUXLS-UHFFFAOYSA-N |
7.06 | 204.0662 | N-Cinnamoylglycine | [M−H]− | 204.0658 | 2.1 | C11H11NO3 | N-acyl-alpha amino acids | YAADMLWHGMUGQL-VOTSOKGWSA-N |
7.27 | 243.0869 | 7,8-dimethylalloxazine (lumichrome) | [M+H]+ | 243.0877 | − 3.2 | C12H10N4O2 | Flavin derivative | ZJTJUVIJVLLGSP-UHFFFAOYSA-N |
10.94 | 464.3009 | Glycholate | [M−H]− | 464.3010 | − 0.1 | C26H43NO6 | Glycinated bile acids and derivatives | RFDAIACWWDREDC-RGWSMLPJSA-N |