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Summary of m/z, fragmentations, and retention time for ions attributed to the respective enzymatic and non-enzymatic GSH S-conjugates of C-2028.
| Conjugates | Representative measured m/z [M+H]+ | Molecular formula | Relative mass error a (ppm) | Key MS/MS fragment ions | Retention time (min) |
|---|---|---|---|---|---|
| Enzymatic | 846.3403 | C44H47N9O7S | –1.35 | 212, 347, 485, and 573 | 14.70 |
| Non-enzymatic | 859.3350 | C44H46N10O7S | 0.70 | 586 and 730 | 19.45 |
Exact masses were calculated using Molecular Mass Calculator freeware (v2.02).
