Table 1. Metabolite identification of the five candidates consistently selected by VSURF, including metabolite ID, m/z, RT, calculated formulas, ppm difference between formula and candidate m/z, and level of identification reached as described by the metabolite standards initiative.
Metabolites in bold were confirmed to level 1 identification using standards.
| Metabolite ID | m/z | RT (min) | Formula | ppm | Level |
|---|---|---|---|---|---|
| Vanillin 4-sulfate | 230.9955 | 4.0 | C8H8SO6 | −5.9 | 1 |
| Indole 3-propionate | 188.0722 | 7.3 | C11H11NO2 | 2.5 | 1 |
| Monosaccharide 1 | 179.0561 | 13.3 | C6H12O6 | −0.3 | 3 |
| PI(16:0/18:1) | 835.5352 | 3.3 | C43H81O13P | 1.2 | 1 |
| LPC(18:3) + CH2O3 | 578.3101 | 4.1 | C27H50NO10P | 0.3 | 1 |