Table 2.
Differential metabolites identified in POS and NEG models.
| MS2 name | RT (min) | m/z | Relative contents | VIP | p value | Q value | FC | |||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PN | PO | |||||||||||
| POS mode | ||||||||||||
| Upregulated | PC (16:0/16:0) | 0.76 | 756.53 | 0.0057 | 0.0098 | 1.05 | 0.03 | 0.09 | 1.72 | |||
| Pseudouridine | 4.72 | 245.08 | 0.1490 | 0.2238 | 1.49 | <0.001 | 0.02 | 1.50 | ||||
| l-arginine | 8.65 | 175.12 | 15.1287 | 22.6698 | 2.05 | <0.001 | <0.001 | 1.50 | ||||
| α-d-Glucose 1-phosphate | 4.72 | 261.05 | 0.0402 | 0.0561 | 1.33 | 0.02 | 0.05 | 1.40 | ||||
| d-Ornithine | 8.31 | 133.10 | 0.1118 | 0.1537 | 1.11 | 0.01 | 0.03 | 1.38 | ||||
| Downregulated | Dihydrolipoate | 6.30 | 226.08 | 0.9609 | 0.8210 | 1.48 | 0.02 | 0.06 | 0.85 | |||
| l-Proline | 5.09 | 157.10 | 0.9086 | 0.7393 | 1.32 | 0.04 | 0.10 | 0.81 | ||||
| Ile-Ala | 5.98 | 241.10 | 0.0164 | 0.0131 | 1.43 | 0.01 | 0.05 | 0.79 | ||||
| l-Pyroglutamic acid | 5.31 | 147.08 | 0.0820 | 0.0641 | 1.77 | <0.001 | 0.02 | 0.78 | ||||
| 3-Mercapto-2-butanone | 4.31 | 209.07 | 0.0063 | 0.0048 | 1.68 | <0.001 | 0.02 | 0.76 | ||||
| l-Pipecolic acid | 4.31 | 171.11 | 3.8816 | 2.8309 | 1.91 | <0.001 | 0.01 | 0.73 | ||||
| His-Met | 5.07 | 304.15 | 0.0105 | 0.0077 | 2.20 | <0.001 | <0.001 | 0.73 | ||||
| Xanthylic acid (XMP) | 2.80 | 364.05 | 0.0059 | 0.0037 | 1.35 | <0.001 | 0.01 | 0.63 | ||||
| N-Acetylglutamine | 5.07 | 189.09 | 0.1214 | 0.0749 | 2.10 | <0.001 | <0.001 | 0.62 | ||||
| Glutaric acid | 5.52 | 282.11 | 0.1437 | 0.0794 | 1.75 | 0.02 | 0.06 | 0.55 | ||||
| Leu-Leu | 2.62 | 527.32 | 0.0099 | 0.0055 | 1.28 | 0.02 | 0.06 | 0.55 | ||||
| Gly-Glu | 5.44 | 246.11 | 0.0375 | 0.0190 | 1.62 | 0.02 | 0.07 | 0.51 | ||||
| Myristoleic acid | 2.22 | 226.18 | 0.0238 | 0.0119 | 1.12 | 0.01 | 0.03 | 0.50 | ||||
| d-Glucuronate | 4.91 | 255.07 | 0.0249 | 0.0092 | 1.92 | 0.01 | 0.05 | 0.37 | ||||
| NEG mode | ||||||||||||
| Upregulated | Thymine | 4.96 | 185.06 | 0.2174 | 0.7567 | 1.79 | <0.001 | 0.08 | 3.48 | |||
| hydrocortisone 21-acetate | 0.73 | 425.20 | 0.0458 | 0.0865 | 2.04 | 0.02 | 0.13 | 1.89 | ||||
| Dihydrothymine | 7.04 | 165.01 | 0.2288 | 0.4273 | 1.41 | <0.001 | 0.03 | 1.87 | ||||
| l-Threonate | 6.19 | 195.05 | 0.3783 | 0.6984 | 1.06 | 0.01 | 0.11 | 1.85 | ||||
| l-Glutamate | 6.30 | 146.05 | 0.5866 | 1.0429 | 1.65 | <0.001 | 0.07 | 1.78 | ||||
| Atrolactic acid | 1.73 | 165.06 | 0.0215 | 0.0333 | 2.53 | <0.001 | 0.06 | 1.55 | ||||
| Xanthine | 3.45 | 151.03 | 0.4823 | 0.7027 | 1.14 | 0.05 | 0.19 | 1.46 | ||||
| Myristic acid | 0.73 | 227.20 | 0.0257 | 0.0372 | 2.35 | <0.001 | 0.04 | 1.45 | ||||
| l-Valine | 5.56 | 116.07 | 0.0715 | 0.1024 | 2.00 | <0.001 | 0.05 | 1.43 | ||||
| Azelaic acid | 5.42 | 187.10 | 0.0322 | 0.0434 | 1.15 | 0.04 | 0.18 | 1.35 | ||||
| Indoleacetic acid | 2.36 | 174.06 | 0.0197 | 0.0259 | 1.32 | 0.05 | 0.19 | 1.32 | ||||
| l-Leucine | 4.97 | 130.09 | 0.1478 | 0.1938 | 1.86 | 0.01 | 0.12 | 1.31 | ||||
| 3,4-Dihydroxymandelic acid | 5.50 | 183.03 | 0.0306 | 0.0399 | 1.68 | 0.01 | 0.09 | 1.30 | ||||
| Palmitic acid | 0.72 | 255.23 | 0.5133 | 0.6636 | 2.28 | <0.001 | 0.03 | 1.29 | ||||
| 5-Methoxyindoleacetate | 5.57 | 226.04 | 0.0024 | 0.0031 | 1.21 | 0.01 | 0.12 | 1.28 | ||||
| dl-lactate | 3.67 | 89.03 | 14.6582 | 18.5742 | 1.39 | 0.01 | 0.10 | 1.27 | ||||
| Indolelactic acid | 2.72 | 204.07 | 0.2556 | 0.3184 | 1.96 | 0.04 | 0.18 | 1.25 | ||||
| l-Tyrosine | 4.86 | 180.07 | 1.0350 | 1.2788 | 1.43 | 0.02 | 0.12 | 1.24 | ||||
| l-Alanine | 5.56 | 88.04 | 0.5023 | 0.6196 | 1.51 | 0.01 | 0.12 | 1.23 | ||||
| N-acetyl-l-tyrosine | 3.53 | 222.08 | 0.0952 | 0.1098 | 1.58 | 0.03 | 0.16 | 1.15 | ||||
| Downregulated | α-N-acetyl-l-glutamine | 4.95 | 187.07 | 0.6836 | 0.5187 | 2.65 | <0.001 | 0.03 | 0.76 | |||
| 3-Hydroxycapric acid | 0.77 | 169.12 | 0.0178 | 0.0133 | 1.09 | 0.05 | 0.19 | 0.75 | ||||
| l-Histidinol phosphate | 4.75 | 280.06 | 0.0075 | 0.0054 | 1.81 | 0.02 | 0.12 | 0.72 | ||||
| 2-Deoxyribose 5-phosphate | 2.69 | 213.02 | 2.0023 | 1.3580 | 1.58 | 0.05 | 0.19 | 0.68 | ||||
| N-acetyl-d-galactosamine | 1.74 | 242.18 | 0.0312 | 0.0205 | 1.25 | 0.05 | 0.19 | 0.66 | ||||
| l-Gulonic gamma-lactone | 3.97 | 237.06 | 0.0532 | 0.0160 | 2.69 | <0.001 | 0.05 | 0.30 | ||||
| Fructose 1-phosphate | 0.37 | 259.03 | 0.3357 | 0.0406 | 3.28 | <0.001 | 0.01 | 0.12 | ||||
MS, mass spectrometry; m/z, mass-to-charge ratio; NEG, negative ion; PN, perimenopausal women without obesity; PO, perimenopausal women with obesity; POS, positive ion; RT, retention time; VIP, variable importance in projection.
The relative content of each metabolite was calculated by normalization of the contents with the internal standard.