Table 4.
Discriminated metabolites of the serum identified using UPLC-Q-TOF-MS.
| RT (min) | Measured MS (m/z) | Tentative Metabolites | HMDB Formula | Error (mDa) | Adduct | Fold Change (1) | |||
|---|---|---|---|---|---|---|---|---|---|
| Positive | Negative | HFD/ND | HFDC/HFD | HFDC/ND | |||||
| 6.18 | 466.3111 | 464.2991 | Glycocholic acid | C26H43NO6 | 0.3 | [M+H]+ | 0.192 * | 1.782 | 0.342 |
| 6.84 | 431.2766 | 407.2806 | Cholic acid | C24H40O5P | 0.0 | [M+H]+ | 0.279 * | 0.348 | 0.097 * |
| 8.17 | 494.3225 | 538.3101 | LysoPC 16:1 | C24H50NO7P | 0.3 | [M+H]+ | 0.684 * | 1.035 | 0.708 |
| 9.98 | 524.3714 | 568.3626 | LysoPC 18:0 | C26H54NO7P | 1.6 | [M+H]+ | 1.279 * | 0.887 | 1.135 |
| Caffeine metabolites (2) | |||||||||
| 3.13 | 181.0727 | - | Theobromine | C7H8N4O2 | 0.1 | [M+H]+ | |||
| 3.24 | 197.0735 | 195.0514 | 1,7-Dimethyluric acid | C7H8N4O3 | 0.8 | [M+H]+ | |||
| 3.37 | 181.0720 | 179.0554 | Paraxanthine | C7H8N4O2 | -0.8 | [M+H]+ | |||
| Not-identified | |||||||||
| 4.81 | 321.1302 | - | N.I. | - | - | - | 0.248 * | 3.400 | 0.843 |
| 6.26 | 355.2635 | - | N.I. | - | - | - | 0.092 * | 0.039 | 0.004 * |
| 6.95 | 357.2794 | - | N.I. | - | - | - | 0.151 * | 0.235 * | 0.035 * |
(1) Fold change was calculated by dividing the mean of the peak intensity of each metabolite from each of the two groups; (2) Detected only in the high fat diet with caffeine (HFDC) group; RT, Retention time; N.I., Not identified; LysoPC: lysophosphatidylcholine, ND, normal diet; HFD, high fat diet; HFDC, high fat diet with caffeine; * p value < 0.05, - not detected.