Table 1.
Identification results of potential serum and urine metabolites by UPLC-Q-TOF-MS.
| No. | RT | m/z | Mass Error (ppm) | VIP | Metabolites | Adduct | Formula | KEGG | Trend | Pathway |
|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.18 | 160.0698 | 8.7 | 2.6 | Indoleacetaldehyde | M + H | C10H9NO | C00637 | ↓ | Tryptophan metabolism |
| S2 | 2.88 | 514.2942 | 5.0 | 1.6 | Taurocholic acid | M − H | C26H45NO7S | C05122 | ↑ | Primary bile acid biosynthesis, Taurine and hypotaurine metabolism |
| S3 | 3.91 | 498.2991 | 4.8 | 2.1 | Taurochenodesoxycholic acid | M − H | C26H45NO6S | C05465 | ↑ | Primary bile acid biosynthesis |
| S4 | 4.46 | 407.2886 | 2.4 | 5.2 | Cholic acid | M − H | C24H40O5 | C00695 | ↑ | Primary bile acid biosynthesis |
| S5 | 4.79 | 318.2912 | −5.3 | 1.9 | Phytosphingosine | M + H | C18H39NO3 | C12144 | ↑ | Sphingolipid metabolism |
| S6 | 6.15 | 391.2934 | 2.0 | 2.1 | Chenodeoxycholic acid | M − H | C24H40O4 | C02528 | ↓ | Primary bile acid biosynthesis |
| S7 | 8.27 | 522.3438 | −8.2 | 2.3 | LysoPC(18:1) a | M + H | C26H52NO7P | C04230 | ↑ | Glycerophospholipid metabolism |
| S8 | 10.88 | 327.2400 | −0.6 | 2.8 | Docosahexaenoic acid | M − H | C22H32O2 | C06429 | ↓ | Biosynthesis of unsaturated fatty acids |
| U1 | 3.73 | 340.0978 | 7.1 | 2.8 | 5-Hydroxy-6-methoxyindole glucuronide/6-Hydroxy-5-methoxyindole glucuronide | M + H | C15H17NO8 | C03033 | ↓ | Pentose and glucuronate interconversions |
| U2 | 6.46 | 413.2165 | −9.0 | 1.5 | Prostaglandin G2 | M + FA − H | C20H32O6 | C05956 | ↑ | Arachidonic acid metabolism |
| U3 | 6.71 | 472.1692 | 7.0 | 1.8 | 10-Formyltetrahydrofolate | M − H | C20H23N7O7 | C00234 | ↑ | One carbon pool by folate, Glyoxylate and dicarboxylate metabolism, Aminoacyl-tRNA biosynthesis |
| U4 | 7.22 | 255.0563 | −3.5 | 4.0 | 5-L-Glutamyl-taurine | M + H | C7H14N2O6S | C05844 | ↓ | Taurine and hypotaurine metabolism |
| U5 | 8.96 | 377.1403 | 5.6 | 2.1 | Riboflavin | M + H | C17H20N4O6 | C00255 | ↓ | Riboflavin metabolism |
| U6 | 9.07 | 331.1939 | 2.1 | 1.9 | Androstenedione | M+FA-H | C19H26O2 | C00280 | ↓ | Steroid hormone biosynthesis |
| U7 | 9.64 | 331.1973 | −4.2 | 1.7 | 11b-Hydroxyprogesterone | M − H | C20H28O4 | C05498 | ↓ | Steroid hormone biosynthesis |
| U8 | 10.48 | 318.2924 | −1.6 | 2.6 | Phytosphingosine | M + H | C18H39NO3 | C12144 | ↑ | Sphingolipid metabolism |
↑ refers to the increase of the level of the metabolite in the model group compared to the control group, while ↓ refers to the decrease; a LysoPC(18:1) has two isomers: LysoPC(18:1(11Z)) and LysoPC(18:1(9Z)) and these cannot be distinguished based on the present data.