Table 1. The retention time, predicted elemental compositions, observed mass and calculated mass, characteristic fragment ions, and description of metabolites of WS070117 in rat urine.
| Metabolites | Retention time (min) | Elemental compositions | Measured mass [M+H]+ (m/z) | Calculated mass [M+H]+ (m/z) | Error (mmu) | Error (ppm) | Fragment ions | Metabolite description |
|---|---|---|---|---|---|---|---|---|
| M2 | 14.15 | C17H17N5O7 | 404.12172 | 404.12062 | 1.10 | 2.72 | 228 | Glucuronidation |
| M3 | 21.58 | C11H9N5O5S | 324.04148 | 324.04026 | 1.22 | 3.75 | 278, 244, 233, 189 | Sulfonation |
| M4 | 23.25 | C22H25N5O11 | 536.16300 | 536.16288 | 0.12 | 0.22 | 404, 360, 281, 228, 147 | Glucuronidation |
| M5 | 29.48 | C16H17N5O8S | 440.08961 | 440.08761 | 2.00 | 4.58 | 360, 308, 228 | Sulfonation |
| M6 | 47.68 | C11H9N5O2 | 244.08192 | 244.08345 | -1.53 | -6.25 | 227, 135, 109 | Hydroxylmetabolite of M7 |
| M7 | 48.73 | C11H9N5O | 228.08764 | 228.08853 | -0.89 | -3.92 | 135, 109 | Losing ribofuranosemetabolite of M8 |
| M8 | 49.44 | C16H17N5O5 | 360.13059 | 360.13079 | -0.21 | -0.57 | 228, 163 | Hydroxylmetabolite of WS070117 |