Table 1.
Validate Metabolites through MS/MS.
| Adduct | Metabolite | m/z | Ret. Time | Ppm Error | Two way ANOVA p Value (Time Factor) | Organic Compound Class |
|---|---|---|---|---|---|---|
| [M + H] + | Docosahexaenoic acid | 329.2476 | 6.97 | 0.35 | 0.0003 | Polyunsaturated fatty acid (PUFA) |
| [M + H] + | Phenylalanine | 166.0866 | 0.49 | 2.21 | 0.0338 | Amino acid |
| [M + H] + | Guanosine monophosphate (GMP) | 364.0653 | 0.44 | 0.04 | 0.3411 | Purine ribonucleoside monophosphate |
| [M + NH4] + | Xanthine | 170.0658 | 0.33 | 9.33 | 0.4095 | Purine derivative |
| [M + H] + | Oleoylcarnitine | 426.3578 | 5.84 | 0.19 | 0.0107 | Acylcarnitine |
| [M + H] + | Guanine | 152.0571 | 0.44 | 3.03 | 0.0876 | Purine derivative |
| [M + Na] + | Glycerophosphocholine | 280.0925 | 0.38 | 2.23 | <0.0001 | Choline derivative |
| [M + H] + | Acetylcarnitine | 204.1235 | 0.41 | 2.35 | 0.01 | Acylcarnitine |
| [M + H] + | Octanoylcarnitine | 288.2172 | 3.5 | 0.98 | 0.2444 | Acylcarnitine |
| [M + H] + | Arginine | 175.1194 | 0.4 | 2.54 | 0.1893 | Amino acid |
| [M + H] + | Carnitine | 162.1128 | 0.41 | 2.32 | 0.1449 | Non-essential amino acid, vitamin |
| [M + H] + | N6,N6,N6-Trimethyl-L-lysine | 189.1601 | 0.35 | 1.71 | 0.8555 | Amino acid derivative |
| [M + H] + | Taurine | 126.0223 | 0.45 | 3.26 | 0.0043 | Amino acid derivative |
| [M − H] − | Taurine | 124.0061 | 0.38 | 9.85 | 0.0438 | |
| [M + H] + | Cytidine | 244.0924 | 0.43 | 1.38 | 0.1413 | Nucleoside |
| [M + H] + | Alpha-linolenic acid | 279.2322 | 6.7 | 1.53 | 0.0114 | PUFA |
| [M + Na] + | Inosine | 291.0689 | 0.43 | 3.8 | 0.0007 | Purine nucleoside |
| [M + Na] + | Hypoxanthine | 159.0282 | 0.41 | 3.83 | 0.0048 | Purine derivative |
| [M + Na] + | Adenosine monophosphate | 370.0512 | 0.41 | 3.04 | 0.0448 | Purine ribonucleoside monophosphate |
| [M + H] + | Hexanoylcarnitine | 260.1854 | 2.69 | 0.77 | 0.1674 | Acylcarnitine |
| [M + H] + | Nicotinamide (Niacinamide) | 123.0555 | 0.43 | 1.69 | 0.0041 | Pyridine derivative, vitamin |
| [M + H] + | Pipecolic acid | 130.0865 | 0.35 | 2.64 | 0.3599 | Amino acid derivative |
| [M + H] + | Docosapentaenoic acid | 331.2647 | 7.2 | 4.77 | <0.0001 | PUFA |
| [M + H] + | Glutathione reduced | 308.0912 | 0.43 | 0.64 | 0.0003 | Amino acid derivative |
| [M − H] − | Glutathione reduced | 306.0756 | 0.41 | 2.95 | <0.0001 | |
| [M − H] − | Citric acid | 191.0184 | 0.41 | 6.81 | 0.8517 | Weak organic acid |
| [M − H] − | Erythronic acid | 135.0291 | 0.41 | 5.32 | 0.1656 | Sugar acid |
| [M − H] − | Eicosapentaenoic acid | 301.2162 | 6.63 | 3.49 | 0.1158 | PUFA |
| [M − H] − | Histidine | 154.0612 | 0.37 | 6.14 | 0.0419 | Amino acid |
| [M − H] − | Lactic acid | 89.0241 | 0.44 | 2.52 | 0.005 | Organic acid |
| [M − H] − | Uric acid | 167.02 | 0.41 | 6.12 | 0.0283 | Purine derivative |
| [M − H] − | Adenosine diphosphate (ADP) | 426.0229 | 0.45 | 1.8 | <0.0001 | Purine ribonucleoside diphosphate |
| [M − H] − | Fructose-6-phosphate | 259.0217 | 0.43 | 2.57 | <0.0001 | Hexose phosphate |
| [M − H] − | Adenine | 134.0459 | 0.38 | 10.3 | 0.5518 | Purine base |
| [M − H] − | Succinate | 117.0186 | 0.45 | 5.35 | <0.0001 | Dicarboxylic acid |
| [M − H] − | Serine | 104.0347 | 0.37 | 0.88 | 0.0027 | Amino acid |
| [M − H] − | Uridine monophosphate (UMP) | 323.028 | 0.43 | 1.71 | 0.7291 | Pyrimidine ribonucleoside monophosphate |
| [M − H] − | Ribulose-5-phosphate | 229.0113 | 0.43 | 2.09 | 0.014 | Pentose phosphate |
| [M − H] − | Malic acid | 133.0133 | 0.41 | 6.79 | 0.0002 | Dicarboxylic acid |
| [M − H] − | Arachidonic acid | 303.2317 | 7.07 | 4.1 | 0.0605 | PUFA |