No | Compoundsa | RTb(min) | Fragsc(m/z) | CK vs.NC | SK vs.NC | CK vs.SK | Biochemical pathwayg | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VIPd | P e | FCf | VIPd | P e | FCf | VIPd | P e | FCf | |||||
1 | LA | 5.68 | 147 | 1.88 | 2.62E-04 | −0.79 | 2.13 | 4.90E-04 | −0.73 |  |  |  | Glycolysis;gluconeogenesis |
2 | GLCA | 16.56 | 319 | 1.76 | 6.84E-04 | −0.79 | 2.02 | 1.58E-03 | −0.66 |  |  |  | Pentose and glucuronate interconversions |
3 | L-ala | 6.23 | 116 | 2.03 | 8.88E-05 | −0.75 | 1.18 | 4.86E-02 | −0.28 | 2.22 | 1.22E-03 | −0.47 | Alanine and aspartate metabolism |
4 | GA | 5.87 | 147 | 1.89 | 1.53E-04 | −0.56 | 2.12 | 5.94E-04 | −0.48 |  |  |  | Fatty acid metabolism |
5 | Ribitol | 14.3 | 217 | 1.07 | 3.54E-02 | −0.48 | 1.19 | 4.77E-02 | −0.27 |  |  |  | Glycolysis; Pentose phosphate Pathway |
6 | pGlu | 11.83 | 156 | 1.54 | 2.83E-03 | −0.43 | 1.34 | 1.77E-02 | −0.29 |  |  |  | Glutathione metabolism |
7 | Gal | 16.03 | 73 | 1.83 | 9.86E-04 | −0.38 | 1.85 | 3.02E-03 | −0.61 |  |  |  | Galactose metabolism |
8 | THBA | 12.17 | 292 | 1.46 | 7.32E-04 | −0.38 | 1.43 | 1.77E-02 | −0.24 |  |  |  | Fatty acid metabolism; Butanoate metabolism |
9 | Glc | 16.21 | 319 | 1.66 | 2.98E-04 | −0.31 | 1.77 | 2.78E-03 | −0.22 | 2.26 | 2.15E-02 | −0.14 | Glycolysis/gluconeogenesis |
10 | Gly | 9.05 | 174 | 1.45 | 1.62E-03 | 0.37 | 2.16 | 4.21E-05 | 0.45 | Â | Â | Â | Glycine, Serine and Threonine Metabolism |
11 | L-ile | 8.87 | 158 | 1.67 | 1.72E-04 | 0.41 | 2.2 | 1.97E-05 | 0.44 | Â | Â | Â | Valine, leucine and isoleucine degradation |
12 | AABA | 7.19 | 130 | 1.29 | 8.28E-03 | 0.53 | 1.94 | 1.89E-04 | 0.7 | Â | Â | Â | Fatty Acid Metabolism; Glycolysis; Glutamate metabolism; |
13 | AMA | 11.19 | 218 | 1.35 | 2.58E-03 | 0.56 | 2.12 | 2.83E-05 | 0.67 | Â | Â | Â | dicarboxylic acid; malonate; biosynthetic formation of glycine |
14 | αTP | 26.16 | 502 | 1.79 | 6.08E-03 | 0.57 | 1.11 | 5.02E-02 | 0.41 |  |  |  | Antioxidant |
15 | Sitosterol | 28.57 | 357 | 2.25 | 7.58E-07 | 0.70 | 1.37 | 6.92E-03 | 0.41 | 1.69 | 1.71E-02 | 0.29 | Steroid biosynthesis;immunity |
16 | HMA | 13.68 | 129 | 1.79 | 2.42E-04 | 0.82 | 1.39 | 6.73E-03 | 0.47 | Â | Â | Â | cholesterol synthesis and fatty acid mobilization |
17 | 3HV | 8.05 | 147 | 1.86 | 9.89E-05 | 0.91 | 1.8 | 7.83E-03 | 0.59 | 2.59 | 1.57E-03 | 0.31 | Valine, leucine and isoleucine biosynthesis |
18 | PA | 17.26 | 117 | 2.04 | 4.68E-05 | 1.00 | 2.05 | 1.25E-04 | 0.77 | Â | Â | Â | Fatty acid metabolism |
19 | HA | 18.17 | 327 | 2.08 | 1.18E-05 | 1.09 | 2.24 | 2.94E-05 | 0.75 | 2.08 | 3.68E-02 | 0.34 | Fatty acid metabolism |
20 | SA | 18.71 | 341 | 2.26 | 5.60E-07 | 1.14 | 2.22 | 4.30E-05 | 0.76 | 2.34 | 8.85E-03 | 0.37 | Fatty acid metabolism |
21 | BHBA | 7.02 | 147 | 2.58 | 2.83E-10 | 1.33 | 3.06 | 2.43E-10 | 0.81 | 3.32 | 4.49E-05 | 0.53 | Synthesis and degradation of ketone bodies |
22 | T-9-OA | 18.82 | 339 | 2.09 | 1.76E-06 | 1.39 | 2.45 | 3.75E-07 | 1.06 | Â | Â | Â | Fatty acid metabolism |
23 | MA | 15.36 | 285 | 1.73 | 7.58E-05 | 1.58 | 2.22 | 4.87E-06 | 1.14 | Â | Â | Â | Fatty acid metabolism |
24 | C-9-HA | 17.09 | 311 | 1.68 | 9.90E-05 | 1.66 | 2.15 | 6.81E-06 | 1.28 | Â | Â | Â | Fatty acid metabolism |
25 | 2PC | 10.23 | 156 | 2.19 | 4.12E-06 | 1.79 | 2.77 | 1.53E-09 | 1.78 | Â | Â | Â | Lysine metabolism |
26 | L-ser | 9.77 | 204 | 1.34 | 1.43E-02 | −0.49 |  |  |  | 2.37 | 3.36E-04 | −0.43 | Glycine, serine, and threonine metabolism |
27 | GABA | 11.91 | 84 | 1.73 | 2.91E-04 | −0.71 |  |  |  | 2.27 | 8.44E-04 | −0.48 | Fatty acid metabolism; Glycolysis; Glutamate metabolism; Pyruvate metabolism |
28 | Melibiose | 24.37 | 204 | 1.05 | 2.19E-02 | −0.66 |  |  |  |  |  |  | Arginine and proline metabolism |
29 | Erythritol | 11.72 | 147 | 1.1 | 1.75E-02 | −0.43 |  |  |  |  |  |  | Galactose metabolism |
30 | 3HIV | 7.69 | 75 | 1.05 | 1.24E-02 | −0.26 |  |  |  |  |  |  | Pentose phosphate pathway |
31 | 2Me3HB | 7.53 | 117 | 1.34 | 5.91E-03 | 0.36 | Â | Â | Â | Â | Â | Â | Valine, leucine and isoleucine biosynthesis |
32 | Xylitol | 14.11 | 307 | 1.2 | 5.67E-03 | 0.42 | Â | Â | Â | Â | Â | Â | Fatty acid metabolism; ketogenesis |
33 | 4HYP | 11.88 | 230 |  |  |  | 1.61 | 5.97E-03 | 0.47 | 1.3 | 2.90E-02 | −0.24 | Glycolysis; Pentose phosphate Pathway |
34 | L-orn | 15.17 | 142 |  |  |  | 1.16 | 6.00E-02 | −0.68 |  |  |  | Urea Cycle; D-arginine and D-ornithine metabolism |
35 | MMA | 8.53 | 319 |  |  |  | 1.33 | 1.83E-02 | −0.39 |  |  |  | dicarboxylic acid;malonate |
36 | 2-KG | 12.47 | 73 |  |  |  | 1.17 | 4.48E-02 | −0.26 |  |  |  | TCA Cycle; Glycolysis |
37 | L-leu | 8.57 | 158 | Â | Â | Â | 1.28 | 1.84E-02 | 0.19 | Â | Â | Â | Valine, leucine, and isoleucine metabolism |
38 | Citrate | 15.24 | 73 |  |  |  |  |  |  | 1.72 | 7.87E-03 | −0.59 | TCA Cycle |
39 | DHBA | 10.7 | 73 |  |  |  |  |  |  | 2.28 | 1.75E-02 | −0.29 | Fatty acid metabolism; Butanoate metabolism |
40 | L-pro | 8.91 | 142 |  |  |  |  |  |  | 1.53 | 1.43E-02 | −0.22 | Arginine and proline metabolism |