Table 1.
Tandem mass spectrometry (MSn) data of Pyragrel and its metabolites in human urine.
| No. | tR (min) | Parent Ions ([M + H]+, m/z) |
MSn (m/z) | Accurate Ion (m/z) and Deduced Molecular Formula by TOF MS | Reaction Type |
|---|---|---|---|---|---|
| M1 | 4.23 | 479 | MS2: 303(100) MS3: 285, 259, 136 |
479.1666; C22H26N2O10 |
glucuronidation |
| M2 | 5.53 | 319 | MS2: 301(100), 275, 151 MS3: 283, 260, 151 |
319.1293; C16H18N2O5 |
oxidation |
| M3 | 11.57 | 347 | MS2: 329(100), 311 MS3: 311, 269 |
347.1605; C18H22N2O5 |
oxidation |
| M4 | 14.03 | 303 | MS2: 285, 259, 151, 136(100) MS3(285): 257, 244 |
303.1350; C16H18N2O4 |
double-bond oxidation |
| M5 | 19.59 | 331 | MS2: 313(100) MS3: 298, 271, 191, 135 |
331.1659 C18H22N2O4 |
double-bond reduction |
| Pyragrel | 20.10 | 329 | MS2: 311(100), 285, 177 MS3: 296 |
329.1501 C18H20N2O4 |