Comparison of calculated and measured masses for the major fragments observed in the product ion mass spectrum for metabolite 1
Diff = (Measured Mass – Calculated Mass) × 1000
| Composition | Calculated Mass | Measured Mass | Diff/mmu | |||
|---|---|---|---|---|---|---|
| C | H | O | S | |||
| 11 | 7 | 3 | 187.0395 | 187.0458 | 6.3 | |
| 6 | 9 | 8 | 1 | 241.0018 | 241.0040 | 2.2 |
| 15 | 15 | 3 | 243.1020 | 243.1033 | 1.3 | |
| 21 | 25 | 8 | 405.1548 | 405.1487 | -6.1 | |
| 21 | 25 | 11 | 1 | 485.1116 | 485.1102 | -1.4 |