Table 2.
Distinct metabolites identified in serum samples.
| No. | Compound Name | Formula | Rt/min | Mass/Da | KEGG ID | VIP | ESI | Error/ppm | Pathways | Content Level |
|---|---|---|---|---|---|---|---|---|---|---|
| S1 | Deoxyuridine | C9H12N2O5 | 0.74 | 273.071 | C00526 | 1.12 | – | 7 | Pyrimidine metabolism | CHC<CAR |
| S2 | Inosine | C10H12N4O5 | 0.8 | 267.072 | C00294 | 1.59 | – | 6 | Purine metabolism | CAR<CHC |
| S3 | Oleic acid | C18H34O2 | 26.43 | 281.247 | C00712 | 3.16 | – | 6 | Biosynthesis of unsaturated fatty acids | CHC<CAR |
| S4 | Coproporphyrin III | C36H38N4O8 | 7.7 | 653.265 | C05770 | 1.89 | – | 5 | Porphyrin and chlorophyll metabolism | CAR<CHC |
| S5 | Chenodeoxycholic acid glycine conjugate | C26H43NO5 | 17.15 | 448.305 | C05466 | 2.62 | – | 4 | Primary bile acid biosynthesis | CAR<CHC |
| S6 | Linoleic acid | C18H32O2 | 24.97 | 279.232 | C01595 | 3.90 | – | 3 | Linoleic acid metabolism; Biosynthesis of unsaturated fatty acids | CHC<CAR |
| S7 | L-Tryptophan | C11H12N2O2 | 2.12 | 203.082 | C00078 | 3.64 | – | 3 | Tryptophan metabolism; Aminoacyl-tRNA biosynthesis | CAR<CHC |
| S8 | Taurochenodesoxycholic acid | C26H45NO6S | 15.55 | 498.286 | C05465 | 1.84 | – | 7 | Primary bile acid biosynthesis | CAR<CHC |
| S9 | Prostaglandin E2 | C20H32O5 | 22.55 | 397.224 | C00584 | 1.74 | – | 2 | Arachidonic acid metabolism | CHC<CAR |
| S10 | Prostaglandin H2 | C20H32O5 | 22.55 | 397.224 | C00427 | 1.74 | – | 2 | Arachidonic acid metabolism | CHC<CAR |
| S11 | Prostaglandin D2 | C20H32O5 | 22.55 | 397.224 | C00696 | 1.74 | – | 2 | Arachidonic acid metabolism | CHC<CAR |
| S12 | Thromboxane A2 | C20H32O5 | 22.55 | 397.224 | C02198 | 1.74 | – | 2 | Arachidonic acid metabolism | CAR<CHC |
| S13 | 20-Hydroxy-leukotriene B4 | C20H32O5 | 22.55 | 397.224 | C04853 | 1.74 | – | 2 | Arachidonic acid metabolism | CAR<CHC |
| S14 | Docosahexaenoic acid | C22H32O2 | 24.38 | 327.232 | C06429 | 4.24 | – | 3 | Biosynthesis of unsaturated fatty acids | CHC<CAR |
| S15 | Pregnenolone sulfate | C21H32O5S | 15.77 | 395.187 | C18044 | 2.07 | – | 7 | Steroid hormone biosynthesis | CAR<CHC |
| S16 | Dehydroepiandrosterone sulfate | C19H28O5S | 14.82 | 367.155 | C04555 | 1.47 | – | 9 | Steroid hormone biosynthesis | CAR<CHC |
| S17 | Bilirubin | C33H36N4O6 | 11.92 | 585.269 | C00486 | 1.12 | + | 3 | Porphyrin and chlorophyll metabolism | CHC<CAR |
| S18 | Glycerophosphocholine | C8H20NO6P | 0.61 | 280.094 | C00670 | 3.64 | + | 7 | Ether lipid metabolism; Glycerophospholipid metabolism | CAR<CHC |
| S19 | D-Glucose | C6H12O6 | 0.66 | 203.054 | C00221 | 2.11 | + | 7 | Glycolysis/Gluconeogenesis | CAR<CHC |
| S20 | Presqualene diphosphate | C30H52O7P2 | 5.49 | 609.308 | C03428 | 1.35 | + | 0 | Steroid biosynthesis | CAR<CHC |
| S21 | Paraxanthine | C7H8N4O2 | 0.66 | 203.054 | C13747 | 2.11 | + | 0 | Caffeine metabolism | CAR<CHC |
| S22 | Theobromine | C7H8N4O2 | 0.66 | 203.054 | C07480 | 2.11 | + | 0 | Caffeine metabolism | CAR<CHC |
| S23 | 9,10-Epoxyoctadecenoic acid | C18H32O3 | 21.19 | 297.242 | C14825 | 1.16 | + | 1 | Linoleic acid metabolism | CAR<CHC |
| S24 | 12,13-EpOME | C18H32O3 | 21.19 | 297.242 | C14826 | 1.16 | + | 1 | Linoleic acid metabolism | CAR<CHC |
| S25 | PA(P-16:0/18:2(9Z,12Z)) | C37H69O7P | 15.2 | 679.461 | C15647 | 1.50 | + | 9 | Ether lipid metabolism | CAR<CHC |
| S26 | 6-Thioxanthine 5’-monophosphate | C10H13N4O8PS | 0.62 | 381.026 | C16618 | 1.11 | + | 1 | Drug metabolism - other enzymes | CHC<CAR |
RT, Rentention Time; Mass, Measured mass.