Table 1.
Potential biomarkers and related metabolic pathways.
| Description | Detection model | Retention time (min) |
m/z | Adducts | Mass error (ppm) |
p-value | VIP | Fold change | The trend of change |
pathway |
|---|---|---|---|---|---|---|---|---|---|---|
| N-palmitoylsphingosine | HILIC(+) | 1.05 | 538.5182 | M+H | −0.99 | 1.01E-02 | 2.88 | 2.17 | down | –– |
| Oleamide | HILIC(+) | 1.09 | 282.2787 | M+H | −1.13 | 2.75E-13 | 5.57 | 3.45 | down | –– |
| L-threonine | HILIC(+) | 1.63 | 102.0572 | M+H-H2O | −0.82 | 1.68E-03 | 1.31 | 1.95 | up | Aminoacyl-tRNA biosynthesis |
| 3-ketosphinganine | HILIC(+) | 1.85 | 300.2813 | M+H | 0.14 | 1.12E-02 | 3.36 | 2.60 | up | Sphingalipid metabolism |
| δ-valerolactam | HILIC(+) | 1.91 | 100.0781 | M+H | 2.69 | 4.10E-05 | 9.30 | 1.91 | up | –– |
| HSS T3(+) | 2.16 | 100.0757 | M+H | −0.16 | 5.98E-05 | 8.63 | 2.03 | |||
| 5-Deoxy-5-(Methylthio)adenosine | HILIC(+) | 2.14 | 298.0977 | M+H | 0.51 | 4.67E-03 | 4.76 | 2.25 | up | –– |
| Sphinganine | HILIC(+) | 2.21 | 302.3054 | M+H | −0.78 | 9.51E-06 | 1.15 | 2.08 | up | Sphingalipid metabolism |
| Vitamin B2 | HILIC(+) | 2.51 | 377.1461 | M+H | −0.62 | 4.27E-02 | 1.61 | 1.98 | up | Riboflavin metabolism |
| Hypoxanthine | HILIC(+) | 2.64 | 137.0471 | M+H | 1.11 | 3.04E-12 | 8.69 | 3.01 | up | Purine metabolism |
| HILIC(−) | 2.69 | 135.0322 | M-H | 3.64 | 7.41E-06 | 3.27 | 2.33 | |||
| HSS T3(+) | 1.18 | 137.0458 | M+H | −3.93 | 2.58E-08 | 2.34 | 4.43 | |||
| Inosine | HILIC(+) | 2.64 | 269.0879 | M+H | −0.92 | 1.30E-10 | 6.27 | 2.64 | up | Purine metabolism |
| HILIC(−) | 2.69 | 267.0737 | M-H | −0.66 | 5.54E-05 | 7.07 | 2.51 | |||
| N-acetyl-d-glucosamine | HILIC(+) | 3.03 | 222.0971 | M+H | −2.19 | 8.78E-04 | 2.77 | 1.57 | up | Amino sugar and nucleotide sugar metabolism |
| HILIC(−) | 3.11 | 220.0827 | M-H | 2.70 | 3.74E-03 | 1.37 | 1.54 | |||
| Adenosine | HILIC(+) | 3.09 | 268.1043 | M+H | 1.58 | 3.19E-02 | 7.42 | 2.15 | up | Purine metabolism |
| Deoxyadenosine | HILIC(+) | 3.64 | 252.1093 | M+H | 0.07 | 4.45E-02 | 2.32 | 2.37 | up | Purine metabolism |
| Guanine | HILIC(+) | 3.66 | 152.0571 | M+H | −3.93 | 2.47E-05 | 1.79 | 1.68 | up | Purine metabolism |
| Guanosine | HILIC(+) | 3.66 | 284.0989 | M+H | −0.66 | 6.26E-04 | 3.20 | 3.81 | up | Purine metabolism |
| Guanosine | HILIC(−) | 3.70 | 282.0844 | M-H | −1.42 | 1.01E-02 | 1.79 | 2.43 | up | Purine metabolism |
| Cytidine | HILIC(+) | 4.23 | 244.0929 | M+H | −1.19 | 2.75E-13 | 2.12 | 2.39 | up | Pyrimidine metabolism |
| Adenine | HILIC(+) | 4.51 | 136.0618 | M+H | 1.93 | 1.68E-03 | 6.75 | 1.86 | up | Purine metabolism |
| HILIC(−) | 4.52 | 134.0473 | M-H | 3.96 | 1.12E-02 | 2.20 | 1.95 | |||
| HSS T3(+) | 1.14 | 136.0617 | M+H | −2.67 | 4.10E-05 | 2.77 | 2.37 | |||
| HSS T3(−) | 1.13 | 134.0482 | M-H | 3.23 | 5.98E-05 | 1.69 | 2.21 | |||
| Creatinine | HILIC(+) | 6.52 | 114.0666 | M+H | −1.82 | 4.67E-03 | 2.04 | 2.55 | down | Arginine and proline metabolism |
| Niacin | HILIC(+) | 6.98 | 124.0405 | M+H | −0.27 | 9.51E-06 | 7.97 | 2.03 | up | Nicotinate and nicotinamide metabolism |
| HILIC(−) | 7.08 | 122.0267 | M-H | −3.08 | 4.27E-02 | 5.12 | 1.97 | |||
| HSS T3(+) | 1.20 | 124.0392 | M+H | −4.11 | 3.04E-12 | 2.86 | 2.13 | |||
| Pantothenic acid | HILIC(+) | 8.06 | 220.1181 | M+H | −0.42 | 5.14E-11 | 4.00 | 3.01 | up | Pantothenate and CoA biosynthesis |
| HILIC(−) | 8.11 | 218.1028 | M-H | −0.62 | 7.41E-06 | 2.17 | 2.49 | |||
| L-isoleucine | HILIC(+) | 10.97 | 132.1018 | M+H | −4.89 | 2.58E-08 | 1.11 | 2.94 | up | Aminoacyl-tRNA biosynthesis |
| HSS T3(+) | 1.12 | 132.1019 | M+H | −4.45 | 1.30E-10 | 1.72 | 2.37 | |||
| L-proline | HILIC(+) | 11.94 | 116.0706 | M+H | −2.13 | 5.54E-05 | 1.94 | 2.72 | up | Aminoacyl-tRNA biosynthesis |
| HSS T3(+) | 1.00 | 116.0723 | M+H | −2.40 | 8.78E-04 | 3.60 | 3.00 | |||
| Cholesterol sulfate | HILIC(−) | 0.57 | 465.3034 | M-H | −0.89 | 3.74E-03 | 19.71 | 2.74 | down | Steroid hormone biosynthesis |
| 5-Hydroxyisourate | HILIC(−) | 1.12 | 183.0152 | M-H | 0.61 | 3.19E-02 | 1.82 | 2.63 | down | Purine metabolism |
| Oleic acid | HILIC(−) | 1.14 | 281.2482 | M-H | −0.7 | 4.45E-02 | 5.57 | 3.09 | up | Fatty acid biosynthesis |
| Eicosenoic acid | HILIC(−) | 1.14 | 309.2799 | M-H | −1.57 | 2.47E-05 | 1.69 | 1.98 | up | Biosynthesis of unsaturated fatty acids |
| d-glucoheptose | HILIC(−) | 1.54 | 209.0667 | M-H | −1.05 | 6.26E-04 | 1.11 | 2.73 | up | –– |
| Xanthine | HILIC(−) | 1.93 | 151.0262 | M-H | 2.06 | 1.01E-02 | 2.38 | 4.13 | up | Purine metabolism; |
| 12-Hydroxystearic acid | HILIC(−) | 1.45 | 299.2595 | M-H | −1.71 | 2.75E-13 | 4.61 | 3.32 | up | –– |
| Succinic acid | HILIC(−) | 2.08 | 117.0220 | M-H | −3.50 | 2.47E-05 | 12.62 | 2.20 | up | TCA |
| Hydroxytyrosol-1-O-glucoside | HILIC(−) | 2.37 | 315.1085 | M-H | −1.71 | 3.50 | 2.23 | up | –– | |
| Xanthosine | HILIC(−) | 2.52 | 283.2626 | M-H | 0.69 | 3.31E-03 | 1.43 | 2.22 | up | Purine metabolism |
| N-acetyl-dl-methionine | HILIC(−) | 6.91 | 190.0524 | M-H | 0.13 | 1.63E-03 | 1.95 | 1.79 | up | –– |
| l-glutamate | HSS T3(+) | 0.93 | 148.0604 | M+H | −3.57 | 2.27E-02 | 2.75 | 1.95 | up | Alanine, aspartate and glutamate metabolism |
| HSST3(−) | 0.96 | 146.0466 | M-H | 1.85 | 3.15E-02 | 1.29 | 2.08 | |||
| Thiamine | HSS T3(+) | 0.93 | 266.1196 | M+H | −1.67 | 1.99E-04 | 4.95 | 5.39 | up | Thiamine metabolism |
| Choline | HSS T3(+) | 0.94 | 105.1148 | M+H | 2.19 | 3.60E-02 | 4.57 | 2.65 | up | Glycine, serine and threonine metabolism |
| N-acetylpatrescine | HSS T3(+) | 1.02 | 131.1177 | M+H | −1.74 | 1.30E-05 | 3.53 | 2.81 | up | –– |
The trend of change is the trend of the CG group compared with HC group; (up) or (down) represent the corresponding compound is up-regulated or down-regulated in CG group compared with the HC group, respectively.