QTof exact mass data of metabolites M8, M9, M21, M23, and M24
Metabolite | Operation Mode | Exact Mass | mDa | ppm | Calculated Mass | Formula, Proposed Identity |
|---|---|---|---|---|---|---|
| M8 | Positive | 417.0501 | 0.2 | 0.4 | 417.0499 | C14H19N2O7SC1 Na, pre-MAC of RWJ-333369 |
| M9 | Positive | 417.0476 | -2.8 | -5.5 | 417.0499 | C14H19N2O7SC1 Na, pre-MAC of RWJ-333369 |
| M21 (R289876)* | Positive | 392.0741 | -0.8 | 2.0 | 392.0748 | C15H19NO9C1, Glucuronide conjugate of RWJ-333369 |
| M23 (R382574)* | Positive | 392.0757 | 0.9 | 2.2 | 392.0748 | C15H19NO9C1, Glucuronide conjugate of RWJ-452399 |
|
M24
| Negative | 293.9855 | 16 | 5.4 | 293.9839 | C9H9NO6SC1, Sulfate conjugate of RWJ-333369 |
↵* Synthetic reference standard for the metabolite.