Table 2.
Biological sample | RT (min) | m/z | Elemental composition | Metabolite identification | MS/MS fragmentsc | VIPd (trend) | p valuee |
---|---|---|---|---|---|---|---|
Serum | 2.19 | 130.0512 | C5H8NO3 + | Pyroglutamic acidb | 84.0449 | 1.03 ↑ | 2.33E − 09 |
Serum | 1.22 | 132.0770 | C4H10N3O2 + | Creatinea,b | 90.0555, 87.0791, 72.0565 | 4.25 ↑ | 9.83E − 11 |
Serum | 1.26 | 144.1029 | C7H14NO2 + | Prolinebetaineb | 102.0556, 84.0812 | 1.36 ↓ | 3.44E − 14 |
Serum | 1.16 | 162.1129 | C7H16NO3 + | l-Carnitinea,b | 103.0377, 85.0277 | 1.45 ↑ | 3.15E − 13 |
Serum | 1.14 | 198.0861 | C8H12N3O3 + | N-Acetylhistidineb | 153.0890, 138.0548 | 1.62 ↑ | 1.86E − 20 |
Serum | 1.80 | 204.1243 | C9H18NO4 + | l-Acetylcarnitineb | 144.1032, 85.0870 | 1.25 ↓ | 1.28E − 06 |
Serum | 5.20 | 205.0990 | C11H13N2O2 + | Tryptophana,b | 188.0704, 146.0612, 118.0673 | 2.30 ↑ | 1.21E − 09 |
Serum/urine | 2.62 | 182.0803 | C9H12NO3 + | Tyrosinea,b | 165.0548, 136.0760, 123.0449, 119.0490 | 5.38/2.28 ↑ | 1.77E − 06/9.94E − 04 |
Urine | 1.51 | 127.0490 | C5H7N2O2 + | Thymineb | 84.0444 | 1.11 ↓ | 5.05E − 11 |
Urine | 1.69 | 130.0857 | C6H12NO2 + | Pipecolic acidb | 84.0808 | 2.28 ↓ | 9.68E − 06 |
Urine | 1.21 | 138.0534 | C7H8NO2 + | Trigonellineb | 94.0650, 78.0332, 67.0407 | 1.96 ↓ | 3.43E − 12 |
Urine | 4.02 | 144.0660 | C6H11NO3 + | Vinylacetylglycineb | 99.0680, 98.0568, 86.0600 | 7.35 ↑ | 1.55E − 05 |
Urine | 1.70 | 146.0913 | C5H12N3O2 + | 4-Guanidinobutanoic acidb | 111.0566, 87.0440, 86.0584, 69.0326 | 2.42 ↓ | 1.14E − 06 |
Urine | 11.1 | 162.0532 | C9H8NO2 + | Indole-3-carboxylic acidb | 144.0414, 116.0463, 89.0382 | 1.62 ↓ | 2.00E − 09 |
Urine | 4.09 | 184.0590 | C8H10NO4 + | 4-Pyridoxic acidb | 166.0469, 148.0400 | 1.41 ↓ | 4.19E − 14 |
Urine | 6.91 | 185.1245 | C5H16NO4P+ | Phosphorylcholineb | 126.0902 | 1.55 ↓ | 7.13E − 08 |
Urine | 7.97 | 188.0692 | C11H10NO2 + | Indoleacrylic acidb | 142.0651 | 1.05 ↑ | 1.71E − 06 |
Urine | 8.82 | 190.0482 | C10H8NO3 + | Kynurenic acida,b | 162.0527, 144.0431, 116.0464, 89.0357 | 1.86 ↓ | 2.86E − 15 |
Urine | 8.16 | 206.0430 | C10H8NO4 + | Xanthurenic acidb | 178.0462, 160.0367, 132.0415 | 2.22 ↓ | 9.00E − 06 |
aMetabolites confirmed using standard compounds. bMetabolites confirmed by literature or database searches and MS fragmentation. cMS/MS fragments were obtained with a CE of 30/10 eV, respectively. dVIP is variable importance in the projection obtained from OPLS-DA with a threshold of 1.0. ep value of the independent t-test between the control and model group.