Table 4 Putative metabolites observed using accurate mass after two-hour incubation with pooled human hepatocytes with retention times (rt), observed m/z and transitions
Putative Metabolite (HH) | Formula | m/z | ppm | rt (min) | Peak Area | % Area |
|---|---|---|---|---|---|---|
Loss of C5H11N and CH2 | C9H8N2O | 161.0704 | −3.2 | 1.36 | 9.02E + 03 | 0.1 |
Loss of CH2+ Gluc. Conj. | C20H27N3O7 | 422.1910 | −2.9 | 1.94 | 3.87E + 03 | 0.0 |
Oxidation* | C15H21N3O2 | 276.1706 | −0.2 | 2.18 | 1.39E + 04 | 0.2 |
Loss of CH2* | C14H19N3O2 | 246.1603 | 0.8 | 2.52 | 4.06E + 04 | 0.5 |
Ketone Formation | C15H19N3O2 | 274.1552 | 0.9 | 2.64 | 5.30E + 03 | 0.1 |
Oxidation* | C15H21N3O2 | 276.1705 | −0.5 | 3.68 | 8.42E + 03 | 0.1 |
Oxidation* | C15H21N3O2 | 276.1705 | −0.5 | 4.22 | 1.45E + 04 | 0.2 |
Loss of NH + Oxidation and Gluc. Conj. | C21H28N2O8 | 437.1916 | −0.5 | 6.21 | 5.21E + 03 | 0.1 |
Carbamoyl Glucoronide | C22H29N3O9 | 480.1971 | −1.1 | 6.40 | 3.72E + 04 | 0.4 |
Oxidative Deamination to Acid | C15H18N2O3 | 275.1402 | 4.3 | 7.14 | 6.65E + 05 | 7.4 |
Oxidative Deamination to Alcohol*** | C15H20N2O2 | 261.1600 | 0.8 | 7.14 | 3.01E + 04 | 0.3 |