Table 1.
Putative metabolites detected by LC-MS analysis of C4-2 cells treated with arachidonic acid
| m/z | RT (min) | HMDB identification | P value (Mann–Whitney U test) | Fold change | ESI mode |
|---|---|---|---|---|---|
| 371.2237 | 11.83 | Leukotriene B4; 5(S)-Hydroperoxyeicosatetraenoic acid; 8-iso-PGA1; Prostaglandin A1; Prostaglandin B1; 12(S)-HPETE; 15(S)-HPETE; Hepoxilin A3; Hepoxilin B3; 12(R)-HPETE; 11H-14,15-EETA; 11(R)-HPETE; 8(S)-HPETE; 15H-11,12-EETA; 6-trans-Leukotriene B4; 6-trans-12-epi-Leukotriene B4; 12(S)-Leukotriene B4; 14,15-DiHETE; 17,18-DiHETE; 5,15-DiHETE; 8,15-DiHETE; 5-HPETE; 15-Deoxy-16;12,14-Prostaglandin J2-2-glycerol ester | 2.16E−03 | 100 | NEG |
| 303.23579 | 11.83 | Arachidonic acid; Cis-8,11,14,17-Eicosatetraenoic acid; Mesterolone; 15(S)-Hydroxyeicosatrienoic acid | 4.33E−03 | 5.64 | NEG |
| 329.25167 | 12.08 | Docosapentaenoic acid (22n-6); Docosapentaenoic acid; 4,7,10,13,16-Docosapentaenoic acid | 1.52E−02 | 26.62 | NEG |
| 319.23078 | 11.17 | 5,6-Epoxy-8,11,14-eicosatrienoic acid; 8,9-Epoxyeicosatrienoic acid; 14R,15S-EpETrE; Hydroxyeicosatetraenoic acid; 15(S)-HETE; 14,15-Epoxy-5,8,11-eicosatrienoic acid; 11,12-Epoxyeicosatrienoic acid; 8-HETE; 16(R)-HETE; 11(R)-HETE; 20-Hydroxyeicosatetraenoic acid; 12-HETE; 18-Hydroxyarachidonic acid; 9-HETE; 11,12-EpETrE; 5-HETE; 19(S)-HETE; 14,15-DiHETrE; 8,9-DiHETrE; 11,12-DiHETrE; 5,6-DHET; 12-Keto-tetrahydro-leukotriene B4 | 2.60E−02 | 3.51 | NEG |
| 249.11537 | 7.05 | Ubiquinone Q1; 3-Carboxy-4-methyl-5-pentyl-2-furanpropionic acid | 6.49E−02 | 1.16 | NEG |
| 369.17709 | 12.84 | Androsterone sulfate; 5a-Dihydrotestosterone sulfate; Etiocholanolone sulfate | 1.32E−01 | 1.27 | NEG |
| 464.28062 | 8.24 | LysoPC(14:1(9Z)); Lithocholyltaurine | 1.32E−01 | 0.68 | NEG |
| 364.12188 | 1.33 | 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol; 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol; 1-(1,2,3,4,5-pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate; N-Acetyllactosamine; Beta-1,4-mannose-N-acetylglucosamine; Lacto-N-biose I; Poly-N-acetyllactosamine | 1.82E−01 | 1.78 | NEG |
| 299.16401 | 5.31 | 2-Methoxyestrone; 19-Oxoandrost-4-ene-3,17-dione; Adrenosterone; 2-Hydroxy-3-methoxyestrone; Ubiquinone Q2 | 1.82E−01 | 0.4 | NEG |
| 531.29452 | 10.59 | 5b-Cyprinol sulfate; Pregnanediol-3-glucuronide; 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide | 1.82E−01 | 0.63 | NEG |
| 277.14304 | 3.92 | Alpha-CEHC; Monoethylhexyl phthalic acid; diisobutyl phthalate | 1.82E−01 | 1.9 | NEG |
| 464.30916 | 10.59 | Glycocholic acid; 3a,7b,12a-Trihydroxyoxocholanyl-Glycine; Hexadecanedioic acid mono-L-carnitine ester | 1.82E−01 | 0.36 | NEG |
| 365.23413 | 10.14 | 3b-Allotetrahydrocortisol; 5a-Tetrahydrocortisol; Tetrahydrocortisol; Cortolone; Beta-Cortolone; 9,12,13-TriHOME; 9,10,13-TriHOME | 2.40E−01 | 0.76 | NEG |
| 167.04703 | 2.2 | 2,3-Diaminosalicylic acid; Ureidopropionic acid; L-Asparagine; Glycyl-glycine; N-Carbamoylsarcosine | 2.40E−01 | 0.85 | NEG |
| 196.0628 | 2.92 | L-Dopa; DL-Dopa; Aminoadipic acid; Kinetin | 2.40E−01 | 1.13 | NEG |
| 98.0246 | 1.19 | Acetylglycine; L-2-Amino-3-oxobutanoic acid; L-Aspartate-semialdehyde | 2.40E−01 | 1.22 | NEG |
| 361.16658 | 7.88 | Thyrotropin-releasing factor; 12-Oxo-20-carboxy-leukotriene B4; Secoisolariciresinol | 2.40E−01 | 1.03 | NEG |
| 366.13388 | 2.18 | N-Acetyl-6-O-L-fucosyl-D-glucosamine; 2-Acetamido-2-deoxy-6-O-a-L-fucopyranosyl-D-glucose; 3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose | 2.40E−01 | 0.85 | NEG |
| 71.01339 | 1.2 | Pyruvaldehyde; Malondialdehyde; L-Lactic acid; Hydroxypropionic acid; Glyceraldehyde; D-Lactic acid; Dihydroxyacetone | 3.10E−01 | 0.82 | NEG |
| 243.06433 | 1.22 | Uridine; Pseudouridine; 3,3′,4′5-Tetrahydroxystilbene; (R)-2-Benzylsuccinate; L-beta-aspartyl-L-glutamic acid | 3.10E−01 | 1.24 | NEG |
| 133.01452 | 0.93 | L-Malic acid; Malic acid; Xanthine; 6,8-Dihydroxypurine | 3.10E−01 | 0.85 | NEG |
| 350.10595 | 0.81 | N-Acetyl-7-O-acetylneuraminic acid; N-Acetyl-9-O-acetylneuraminic acid; N-Acetyl-4-O-acetylneuraminic acid | 3.10E−01 | 1.33 | NEG |
| 240.99249 | 7 | 5-Methylthioribose 1-phosphate; 5-Methylthioribulose 1-phosphate | 3.10E−01 | 0.52 | NEG |
| 257.0802 | 1.17 | Ribothymidine; Imidazoleacetic acid riboside; O-Desmethylangolensin; 3-Methyluridine; Monoisobutyl phthalic acid; Monobutylphthalate; Gamma Glutamylglutamic acid | 3.94E−01 | 1.13 | NEG |
| 132.03051 | 0.75 | L-Aspartic acid; D-Aspartic acid; Iminodiacetate; Guanine; 2-Hydroxyadenine; 8-Hydroxyadenine | 3.94E−01 | 0.87 | NEG |
| 89.02415 | 1.03 | L-Lactic acid; Hydroxypropionic acid; Glyceraldehyde; D-Lactic acid; Dihydroxyacetone | 3.94E−01 | 0.8 | NEG |
| 184.98678 | 0.79 | 2-Phosphoglyceric acid; 3-Phosphoglyceric acid; 2-Phospho-D-glyceric acid; 8-Chloroxanthine | 3.94E−01 | 0.64 | NEG |
| 193.05356 | 6.03 | Succinylacetone; Isopropylmaleate; Vanillactic acid | 3.94E−01 | 0.77 | NEG |
| 181.03958 | 0.75 | 3-Methyluric acid; 9-Methyluric acid; 7-Methyluric acid | 3.94E−01 | 1.11 | NEG |
| 405.1776 | 12.29 | Androsterone sulfate; 5a-Dihydrotestosterone sulfate; Etiocholanolone sulfate | 3.94E−01 | 1.12 | NEG |
| 401.08248 | 6.03 | 4-Phosphopantothenoylcysteine; Xanthurenate-8-O-beta-D-glucoside; Mercaptoacetate | 3.94E−01 | 0.76 | NEG |
| 333.21019 | 10.07 | 15-Keto-13,14-dihydroprostaglandin A2; Prostaglandin J2; Prostaglandin A2; 12-Keto-leukotriene B4; Prostaglandin B2; Delta-12-Prostaglandin J2; Leukotriene B5; Prostaglandin E2; (13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid; Prostaglandin I2; Prostaglandin H2; Prostaglandin D2; Thromboxane A2; 20-Hydroxy-leukotriene B4; Prostaglandin F3a; 8-iso-PGF3a; Levuglandin E2; Levuglandin D2; 13,14-Dihydro-15-keto-PGE2; 15-Keto-prostaglandin F2a; Lipoxin A4; 8-iso-15-keto-PGF2a; Lipoxin B4; 8-isoprostaglandin E2; (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate | 3.94E−01 | 1.3 | NEG |
| 299.10821 | 0.83 | Acetyl-N-formyl-5-methoxykynurenamine; Alpha-N-Phenylacetyl-L-glutamine | 3.94E−01 | 0.87 | NEG |
| 249.04022 | 2.82 | DL-Homocystine; L-Homocystine | 3.94E−01 | 1.31 | NEG |
| 259.02477 | 0.78 | Fructose 6-phosphate; Myo-inositol 1-phosphate; Galactose 1-phosphate; Dolichyl phosphate D-mannose; Fructose 1-phosphate; Mannose 6-phosphate; D-Myo-inositol 4-phosphate; Glucose 6-phosphate; Glucose 1-phosphate; Inositol phosphate; Beta-D-Glucose 6-phosphate; Beta-D-Fructose 6-phosphate; D-Tagatose 1-phosphate; D-Mannose 1-phosphate; Beta-D-Fructose 2-phosphate; 1D-myo-Inositol 3-phosphate; D-Tagatose 6-phosphate | 3.94E−01 | 0.75 | NEG |
| 181.05167 | 2.82 | Homovanillic acid; Isohomovanillic acid; 3,4-Dihydroxyhydrocinnamic acid; Hydroxyphenyllactic acid; 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid; 3-Methoxy-4-hydroxyphenylglycolaldehyde; 2-Methylglutaric acid; Adipic acid; Methylglutaric acid; Monomethyl glutaric acid; 2,2-Dimethylsuccinic acid; (S)-2-Aceto-2-hydroxybutanoic acid | 3.94E−01 | 1.29 | NEG |
| 193.0252 | 1.05 | 4,5-Dihydroorotic acid; L-Dihydroorotic acid; Urolithin B | 4.85E−01 | 0.47 | NEG |
| 266.0906 | 0.85 | Adenosine; Deoxyguanosine; Neuraminic acid | 4.85E−01 | 0.96 | NEG |
| 297.1111 | 0.82 | 7-Methylguanosine; 7C-aglycone; Enterolactone | 4.85E−01 | 0.87 | NEG |
| 281.07576 | 0.68 | 5,6-Dihydrouridine; L-alpha-Aspartyl-L-hydroxyproline | 4.85E−01 | 1.11 | NEG |
| 274.10711 | 0.85 | Norophthalmic acid; Gamma-Glutamylglutamine | 4.85E−01 | 1.44 | NEG |
| 283.07108 | 1.97 | Xanthosine; 5-Hydroxyindoleacetylglycine | 4.85E-01 | 1.7 | NEG |
| 187.1351 | 7.17 | 3-Hydroxycapric acid; (R)-3-Hydroxydecanoic acid | 4.85E-01 | 1.11 | NEG |
| 334.0657 | 0.78 | S-Formylglutathione; D-4'-Phosphopantothenate | 4.85E−01 | 0.74 | NEG |
| 147.03042 | 1.07 | Citramalic acid; 3-Hydroxyglutaric acid; D-2-Hydroxyglutaric acid; L-2-Hydroxyglutaric acid; Ribonolactone; D-Xylono-1,5-lactone; 2-Hydroxy-2-methylsuccinic acid; Ethylsuccinic acid; arabonolactone; Arabinonic acid; Ribonic acid; 3-Methylxanthine; 7-Methylxanthine; 1-Methylxanthine; Noradrenochrome o-semiquinone | 4.85E−01 | 1.09 | NEG |
| 165.0565 | 7.25 | L-3-Phenyllactic acid; Phenyllactic acid; 4-Methoxyphenylacetic acid; Desaminotyrosine; Homovanillin; 2-Methyl-3-ketovaleric acid; 3-Methyl-2-oxovaleric acid; Ketoleucine; 2-Ketohexanoic acid; Mevalonolactone; 3-Oxohexanoic acid; Adipate semialdehyde; Vanylglycol; Phosphorylcholine | 4.85E−01 | 1.03 | NEG |
| 192.06777 | 3.77 | Phenylacetylglycine; Methylhippuric acid; 2-Methylhippuric acid; m-Methylhippuric acid; p-Methylhippuric acid; N-Methylhippuric acid; 3-Methylcrotonylglycine; Tiglylglycine; N-acetylproline; 3-Methoxytyrosine; Methyldopa | 4.85E−01 | 1.19 | NEG |
| 327.23597 | 11.67 | Docosahexaenoic acid; 3b,17b-Dihydroxyetiocholane; 3a,17a-Dihydroxy-5b-androstane; 3b,17a-Dihydroxy-5a-androstane; 5a-Androstane-3a,17a-diol; 5a-Androstane-3b,17b-diol; Androstanediol; Etiocholanediol; Dihydroandrosterone | 5.89E−01 | 1.2 | NEG |
| 149.04609 | 0.85 | D-Xylose; D-Ribose; 2-Deoxyribonic acid; L-Arabinose; L-Threo-2-pentulose; D-Xylulose; Beta-D-ribopyranose; Arabinofuranose; 1-Methylhypoxanthine | 5.89E−01 | 1.08 | NEG |
| 197.04677 | 4.51 | Vanillylmandelic acid; 3-(3,4-Dihydroxyphenyl)lactic acid; 2-Hydroxyadipic acid; 3-Hydroxyadipic acid; 3-Hydroxymethylglutaric acid; 2(R)-Hydroxyadipic acid; Glucosan | 5.89E−01 | 0.97 | NEG |
| 239.06936 | 8.4 | L-beta-aspartyl-L-alanine; 5-L-Glutamylglycine; Ribothymidine; Imidazoleacetic acid riboside; O-Desmethylangolensin; 3-Methyluridine | 5.89E−01 | 0.99 | NEG |
| 175.02578 | 1.44 | D-Glucurono-6,3-lactone; D-Glucuronic acid; Galacturonic acid; Iduronic acid; 5-Keto-D-gluconate; 2-Keto-L-gluconate | 5.89E−01 | 1.1 | NEG |
| 168.02865 | 0.74 | 2-Furoylglycine; L-2,3-Dihydrodipicolinate; L-Aspartic acid; D-Aspartic acid; Iminodiacetate | 5.89E−01 | 1.03 | NEG |
| 145.09872 | 0.72 | L-Lysine; D-Lysine; (3S)-3,6-Diaminohexanoate; (3S,5S)-3,5-Diaminohexanoate; 4-(1,1,3,3-tetramethylbutyl)-phenol | 5.89E−01 | 1.12 | NEG |
| 163.11281 | 1.37 | 4-(1,1,3,3-tetramethylbutyl)-phenol; Octanal; Nonanal; 2-nonanone; 8-pentadecanone | 5.89E−01 | 1.05 | NEG |
| 116.07178 | 1.03 | Betaine; L-Valine; N-Methyl-a-aminoisobutyric acid; Norvaline | 5.89E−01 | 1.07 | NEG |
| 267.07463 | 0.77 | Inosine; 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; Allopurinol riboside; Arabinosylhypoxanthine | 5.89E−01 | 0.89 | NEG |
| 478.29809 | 10.29 | LysoPE(0:0/18:1(11Z)); LysoPE(0:0/18:1(9Z)); LysoPE(18:1(11Z)/0:0); LysoPE(18:1(9Z)/0:0) | 5.89E−01 | 0.85 | NEG |
| 227.14192 | 2.6 | L-isoleucyl-L-proline; L-leucyl-L-proline; Vitispirane I; Vitispirane II | 5.89E−01 | 0.82 | NEG |
| 203.06875 | 0.82 | L-beta-aspartyl-L-alanine; 5-L-Glutamylglycine; Monoisobutyl phthalic acid; Monobutylphthalate | 5.89E−01 | 0.8 | NEG |
| 188.05763 | 1.21 | Glutarylglycine; N-Acetylglutamic acid; FAPy-adenine; Dihydrolipoamide | 5.89E−01 | 1.19 | NEG |
| 195.06505 | 4.11 | Homoveratric acid; 3-Methyladipic acid; Pimelic acid; 3,3-Dimethylglutaric acid | 5.89E−01 | 1.1 | NEG |
| 148.06528 | 6.37 | 6-Methyladenine; 1-Methyladenine; 3-Methyladenine; 7-Methyladenine | 5.89E−01 | 1.03 | NEG |
| 242.082 | 0.77 | Cytidine; N-Acetyl-L-phenylalanine; Phenylpropionylglycine; 3-Phenylpropionylglycine | 5.89E−01 | 0.99 | NEG |
| 115.00375 | 1.2 | Fumaric acid; Maleic acid; L-Malic acid; Malic acid | 5.89E−01 | 0.81 | NEG |
| 239.06167 | 7.16 | Ribothymidine; Imidazoleacetic acid riboside; 3-Methyluridine | 5.89E−01 | 1.06 | NEG |
| 277.14709 | 9.5 | Alpha-CEHC; Monoethylhexyl phthalic acid; diisobutyl phthalate | 5.89E−01 | 1.05 | NEG |
| 202.01925 | 2.03 | Cystathionine ketimine; Homocysteinesulfinic acid; S-(3-oxo-3-carboxy-n-propyl)cysteine | 5.89E−01 | 1.19 | NEG |
| 326.12757 | 2.18 | S-(3-Methylbutanoyl)-dihydrolipoamide-E; S-(2-Methylbutanoyl)-dihydrolipoamide | 5.89E−01 | 1.15 | NEG |
| 285.20983 | 8.6 | Hexadecanedioic acid; 22,4-trimethyl-3-carboxyisopropylpentanoic acid, isobutyl ester | 5.89E−01 | 1.02 | NEG |
| 177.04305 | 2.97 | Gluconolactone; 2-Keto-3-deoxy-D-gluconic acid; 3-Keto-b-D-galactose; Galactonolactone; L-Gulonolactone; galactono-1,4-lactone; Galactonic acid; Gluconic acid; 1,3-Dimethyluric acid; 3,7-Dimethyluric acid; 1,9-Dimethyluric acid; Gulonic acid; 7,9-Dimethyluric acid; 1,7-Dimethyluric acid; Mannonate | 5.89E−01 | 0.9 | NEG |
| 130.0512 | 1.29 | Hydroxyproline; N-Acetyl-L-alanine; Propionylglycine; 5-Aminolevulinic acid; L-Glutamic-gamma-semialdehyde; 3-Hydroxy-L-proline; 4-Hydroxy-L-proline; 5-Amino-2-oxopentanoic acid; 3-hydroxyproline; 6-Methyladenine; 1-Methyladenine; 3-Methyladenine; 7-Methyladenine | 5.89E−01 | 1.08 | NEG |
| 220.0844 | 0.84 | N-Acetylgalactosamine; N-Acetyl-D-glucosamine; 2'-Deoxysepiapterin; Beta-N-Acetylglucosamine; N-Acetyl-b-D-galactosamine; N-Acetylmannosamine; N-Acetyl-D-mannosamine; Dihydrobiopterin; 6-Lactoyltetrahydropterin; 4a-Carbinolamine tetrahydrobiopterin; 1-hydroxy-2-Oxopropyl tetrahydropterin | 5.89E−01 | 0.97 | NEG |
| 397.31079 | 10.92 | 24,25-Dihydroxyvitamin D; 25,26-dihydroxyvitamin D; Calcitriol; 7a,12a-Dihydroxy-cholestene-3-one; 24R,25-Dihydroxyvitamin D3; 23S,25-dihydroxyvitamin D3; 3 beta-Hydroxy-5-cholestenoate; 7 alpha,24-Dihydroxy-4-cholesten-3-one; 7 alpha,26-Dihydroxy-4-cholesten-3-one | 6.99E−01 | 1.3 | NEG |
| 126.05628 | 1.19 | D-1-Piperideine-2-carboxylic acid; (S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate; 4-methyleneproline; Isobutyrylglycine; N-Butyrylglycine; Allysine; 4-Acetamidobutanoic acid; (S)-5-Amino-3-oxohexanoate; 2-Keto-6-aminocaproate | 6.99E−01 | 1.22 | NEG |
| 403.21225 | 4.97 | 19-Hydroxy-PGE2; 6,15-Diketo,13,14-dihydro-PGF1a; Prostaglandin G2; 20-Hydroxy-PGE2; 6-Ketoprostaglandin E1; 11-Dehydro-thromboxane B2; Thromboxane B3; 5(6)-Epoxy Prostaglandin E1 | 6.99E−01 | 0.95 | NEG |
| 229.01376 | 0.78 | D-Ribulose 5-phosphate; Xylulose 5-phosphate; Ribose 1-phosphate; D-Ribose 5-phosphate; D-Xylulose 1-phosphate; D-Arabinose 5-phosphate; Beta-L-arabinose 1-phosphate | 6.99E−01 | 0.99 | NEG |
| 269.15316 | 5.24 | Estrone; Estriol; 2-Hydroxyestradiol; 16b-Hydroxyestradiol; 17-Epiestriol; 16,17-Epiestriol; 4-hydroxyestradiol | 6.99E−01 | 1.01 | NEG |
| 217.0501 | 0.76 | Homovanillic acid; Isohomovanillic acid; 3,4-Dihydroxyhydrocinnamic acid; Hydroxyphenyllactic acid; 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid; 3-Methoxy-4-hydroxyphenylglycolaldehyde | 6.99E−01 | 0.94 | NEG |
| 158.08292 | 2.88 | 2-Methylbutyrylglycine; Isovalerylglycine; Valerylglycine; N-Acetylvaline; 3-Dehydrocarnitine; 5-Acetamidovalerate | 6.99E−01 | 1.05 | NEG |
| 138.02002 | 5.1 | 4-Nitrophenol; 6-Hydroxynicotinic acid; 3-Hydroxypicolinic acid; Pyruvatoxime; 3-Oxoalanine; 2-Aminomuconic acid | 6.99E−01 | 1.03 | NEG |
| 282.03868 | 0.72 | N-Acetyl-D-Glucosamine 6-Phosphate; N-Acetyl-D-mannosamine 6-phosphate; N-Acetyl-glucosamine 1-phosphate; N-Acetylglucosamine 6-phosphate; N-Acetyl-D-galactosamine 1-phosphate | 6.99E−01 | 0.88 | NEG |
| 137.03453 | 0.77 | Urocanic acid; Nicotinamide N-oxide; 5-Hydroxymethyl-4-methyluracil; 4-Imidazolone-5-propionic acid; Imidazolelactic acid | 6.99E−01 | 0.92 | NEG |
| 159.10333 | 5.41 | 7-Hydroxyoctanoic acid; Hydroxyoctanoic acid; 3-Hydroxyoctanoic acid; (R)-2-Hydroxycaprylic acid; (R)-3-Hydroxyoctanoic acid | 6.99E−01 | 0.99 | NEG |
| 461.21823 | 5.03 | 6-Dehydrotestosterone glucuronide; 11-Oxo-androsterone glucuronide | 8.18E−01 | 0.96 | NEG |
| 179.05711 | 0.72 | D-Glucose; D-Galactose; D-Mannose; Myo-inositol; 3-Deoxyarabinohexonic acid; Beta-D-Glucose; D-Fructose; L-Sorbose; Paraxanthine; Alpha-D-Glucose; D-Tagatose; Beta-D-Galactose; L-Gulose; Adrenochrome o-semiquinone; D-chiro-inositol; 5-Acetylamino-6-amino-3-methyluracil | 8.18E−01 | 0.96 | NEG |
| 165.0565 | 4.19 | L-3-Phenyllactic acid; Phenyllactic acid; 4-Methoxyphenylacetic acid; Desaminotyrosine; Homovanillin; 2-Methyl-3-ketovaleric acid; 3-Methyl-2-oxovaleric acid; Ketoleucine; 2-Ketohexanoic acid; Mevalonolactone; 3-Oxohexanoic acid; Adipate semialdehyde; Vanylglycol; Phosphorylcholine | 8.18E−01 | 1.02 | NEG |
| 165.05649 | 6.73 | L-3-Phenyllactic acid; Phenyllactic acid; 4-Methoxyphenylacetic acid; Desaminotyrosine; Homovanillin; 2-Methyl-3-ketovaleric acid; 3-Methyl-2-oxovaleric acid; Ketoleucine; 2-Ketohexanoic acid; Mevalonolactone; 3-Oxohexanoic acid; Adipate semialdehyde; Vanylglycol; Phosphorylcholine | 8.18E−01 | 1 | NEG |
| 153.05629 | 4.89 | 3-Hydroxy-2-methyl-R-(R,S)-butanoic acid; 2-Methyl-3-hydroxybutyric acid; 2-Ethylhydracrylic acid; 2-Hydroxy-3-methylbutyric acid; 3-Hydroxy-2-methyl-S-(R,R)-butanoic acid; 3-Hydroxyvaleric acid; Erythronilic acid; 3-Hydroxyisovaleric acid; 2-Hydroxyvaleric acid; 2-Hydroxy-2-methylbutyric acid; 4-Hydroxyisovaleric acid; 2-Octenedioic acid; cis-4-Octenedioic acid; trans-3-Octenedioic acid | 8.18E−01 | 0.99 | NEG |
| 345.20617 | 4.88 | Cortexolone; Corticosterone; 21-Deoxycortisol; 21-Hydroxy-5b-pregnane-3,11,20-trione; 19-Hydroxydeoxycorticosterone; 12(13)Ep-9-KODE; Tetrahydrocortisone; Dihydrocortisol; 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al; 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al; 11b,17a,21-Trihydroxypreg-nenolone; 18-Hydroxy-11-dehydrotetrahydrocorticosterone | 8.18E−01 | 0.98 | NEG |
| 128.03553 | 1.17 | Pyroglutamic acid; Pyrrolidonecarboxylic acid; Pyrroline hydroxycarboxylic acid; N-Acryloylglycine; 1-Pyrroline-4-hydroxy-2-carboxylate; 4-Oxoproline; L-Glutamic acid; N-Methyl-D-aspartic acid; N-Acetylserine; D-Glutamic acid; L-4-Hydroxyglutamate semialdehyde | 8.18E−01 | 1.01 | NEG |
| 311.20461 | 10.74 | 16-Dehydroprogesterone; Tetrahydrogestrinone; 19-Norandrosterone; 19-Nor-5-androstenediol; 19-Noretiocholanolone; Stearidonic acid; Deoxycorticosterone; 17-Hydroxyprogesterone; 11a-Hydroxyprogesterone | 9.37E−01 | 0.98 | NEG |
| 195.05228 | 0.76 | Galactonic acid; Gluconic acid; 1,3-Dimethyluric acid; 3,7-Dimethyluric acid; 1,9-Dimethyluric acid; Gulonic acid; 7,9-Dimethyluric acid; 1,7-Dimethyluric acid; Mannonate | 9.37E−01 | 1 | NEG |
| 110.02473 | 1.23 | Pyrrole-2-carboxylic acid; Pyrrole-3-carboxylic acid; Glycine; Pyroglutamic acid; Pyrrolidonecarboxylic acid; Pyrroline hydroxycarboxylic acid; N-Acryloylglycine; 1-Pyrroline-4-hydroxy-2-carboxylate; 4-Oxoproline | 9.37E−01 | 1 | NEG |
| 185.04427 | 2.02 | D-Xylose; D-Ribose; 2-Deoxyribonic acid; L-Arabinose; L-Threo-2-pentulose; D-Xylulose; Beta-D-ribopyranose; Arabinofuranose; 1-Methylhypoxanthine | 9.37E−01 | 1.04 | NEG |
| 165.02013 | 3.36 | Benzoquinoneacetic acid; Terephthalic acid; Glutaconic acid; Citraconic acid; Mesaconic acid; Itaconic acid; Gamma-delta-Dioxovaleric acid; 3,4-Dihydroxymandelic acid; 4-O-Methylgallic acid | 9.37E−01 | 1.09 | NEG |
| 218.06869 | 1.3 | 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine; Sepiapterin; Biopterin; D-Biopterin; Orinapterin; Dyspropterin; Primapterin; 8-(aminomethyl)sulfanyl-6-sulfanyloctanoic acid | 9.37E−01 | 1 | NEG |
| 204.068 | 4.48 | Indolelactic acid; 5-Methoxyindoleacetate; Cinnamoylglycine; Norepinephrine; Pyridoxine; 6-Hydroxydopamine; 5-Hydroxydopamine; N-Acetyl-L-tyrosine | 9.37E−01 | 1.08 | NEG |
| 197.04678 | 3.53 | Vanillylmandelic acid; 3-(3,4-Dihydroxyphenyl)lactic acid; 2-Hydroxyadipic acid; 3-Hydroxyadipic acid; 3-Hydroxymethylglutaric acid; 2(R)-Hydroxyadipic acid; Glucosan | 9.37E−01 | 0.97 | NEG |
| 191.0209 | 1.05 | Citric acid; Isocitric acid; D-threo-Isocitric acid; Diketogulonic acid; Tricarballylic; Galactaric acid; Glucaric acid | 9.37E−01 | 0.96 | NEG |
| 135.0455 | 3.73 | Phenylacetic acid; 4-Hydroxyphenylacetaldehyde; 4-Methylbenzoic acid; Senecioic acid; Tiglic acid; 2-Ethylacrylic acid; 3-Methylbutyrolactone | 9.37E−01 | 0.96 | NEG |
| 272.07595 | 2.78 | Sepiapterin; Biopterin; D-Biopterin; Orinapterin; Dyspropterin; Primapterin; 8-(aminomethyl)sulfanyl-6-sulfanyloctanoic acid | 9.37E−01 | 0.99 | NEG |
Abbreviations: ESI, electrospray ionization; HMDB, Human Metabolome Database; RT, retention time.