Table 2.
Annotated Identities for the 11 Metabolic Features From HRM Retained After Feature Selection
| m/z | Time (Seconds) | Compound Name | HMDB ID | Formula | MSI Level* | Adduct | Difference in Expression (NAFLD vs. Control) |
|---|---|---|---|---|---|---|---|
| 106.0499 | 81.1 | Serine | HMDB00187 | C3H7NO3 | 1 | M+H | ↓ |
| 129.0658 | 61.3 | Dihydrothymine | HMDB00079 | C5H8N2O2 | 2 | M+H | ↓ |
| 132.1019 | 44.9 | Leucine/isoleucine | HMDB00172 | C6H13NO2 | 1 | M+H | ↑ |
| 133.1052 | 45.9 | Leucine/isoleucine | HMDB00172 | C6H13NO2 | 1 | (M+1)+H | ↑ |
| 196.8651 | 57 | ‐ | ‐ | ‐ | 4 | ‐ | ↓ |
| 205.0972 | 45.8 | Tryptophan | HMDB00929 | C11N12N2O2 | 1 | M+H | ↑ |
| 206.1005 | 45.7 | Tryptophan | HMDB00929 | C11N12N2O2 | 1 | (M+1)+H | ↑ |
| 434.6894 | 55.3 | ‐ | ‐ | ‐ | 4 | ‐ | ↓ |
| 510.3552 | 37.6 | LysoPE(20:0) | HMDB11481 | C25H52NO7P | 2 | M+H | ↓ |
| 544.3377 | 39 | LysoPC(18:1) | HMDB02815 | C26H52NO7P | 2 | M+Na | ↓ |
| 545.3415 | 37.9 | LysoPC(18:1) | HMDB02815 | C26H52NO7P | 2 | (M+1)+Na | ↓ |
*
Confidence levels assigned according to MSI criteria, whereby level 1 is identified compounds, level 2 is putatively annotated compounds, level 3 is putatively characterized compound class, and level 4 is unknown compounds.
Abbreviations: HMDB, Human Metabolome Database; MSI, Metabolomics Standard Initiative.