UHPLC/Q-TOF MS data for allitinib and its metabolites detected in human liver microsomes
| No. | Description | RT | Formula | Measured [M+H]+ | + NADPH | + NADPH + GSH |
|---|---|---|---|---|---|---|
| (min) | ||||||
| M0 | Allitinib | 14.1 | C24H18ClFN4O2 | 449.116 | + | + |
| M1 | O-Dealkylation | 6.1 | C17H13ClN4O2 | 341.082 | + | + |
| M5 | O-Dealkylation + alkenes to dihydrodiol | 3.6 | C17H15ClN4O4 | 375.084 | + | + |
| M6 | Amide hydrolysis | 11.6 | C21H16ClFN4O | 395.108 | + | + |
| M10 | Alkenes to dihydrodiol | 11.1 | C24H20ClFN4O4 | 483.123 | + | + |
| M14 | Cysteine conjugation | 10.0 | C27H25ClFN5O4S | 570.138 | − | + |
| M22 | Glutathione conjugation | 9.7 | C34H35ClFN7O8S | 756.206 | − | + |
RT, retention time; M14, thiol cysteine conjugate; M22, GSH conjugate.