Table 2.
Dysregulated metabolites were identified by the untargeted metabolomics approach. A feature consists of retention time (RT), measured mass to charge ratio (m/z), and the measured cross collision section (DTCCSN2). LPC = lysophosphatidylcholine, PAG = phenylacetylglutamine, Cer = ceramide, SM = sphingomyeline, CCSpred was retrieved from AllCCS [22] predictor. p-value was determined by a two-tailed Student’s t-test. Fold change was calculated from the ratio of SSc to control group.
| Feature (RT_mz_DTCCSN2) | Metabolite ID | Name | CCSpred | m/zcalc | p-Value | Fold Change (SSc/Control) |
|---|---|---|---|---|---|---|
| 13.89_572.3679_236.76 | HMDB0010401 | LPC a 22:4 a (+H) | 243.3 | 572.3711 | <0.0001 | 0.4771 |
| 4.283_265.1168_160.02 | HMDB06344 | PAG (+H) | 159.3 | 265.1183 | <0.0001 | 2.1906 |
| 13.511_572.3676_238.65 | HMDB0010401 | LPC a 22:4 b (+H) | 243.3 | 572.3711 | 0.0002 | 0.4958 |
| 13.619_673.5254_274.79 | HMDB0240612 | SM 32:2 (+H) | 273.9 | 673.5279 | 0.0020 | 0.7053 |
| 15.977_221.0915_150.56 | HMDB0000472 | OH-tryptophan (+H) | 149.7 | 221.0926 | 0.0055 | 0.6392 |
| 13.987_548.3692_234.01 | HMDB0010392 | LPC a 20:2 (+H) | 240.7 | 548.3711 | 0.0079 | 0.5156 |
| 13.472_685.5613_286.32 | HMDB0013464 | SM 34:1 (−H2O +H) | 283.5 | 685.5649 | 0.0101 | 0.9840 |
| 13.203_783.6341_296.53 | HMDB0240670 | SM 40:3 (+H) | 291.2 | 783.6375 | 0.0152 | 0.7605 |
| 12.479_248.1485_156.00 | HMDB0013127 | OH-butyrylcarnitine (+H) | 158.4 | 248.1498 | 0.0219 | 1.2434 |
| 7.364_332.2419_193.87 | HMDB0061636 | OH-decanoylcarnitine (+H) | 189.3 | 332.2437 | 0.0396 | 1.6815 |