LC-accurate mass measurements and in-source fragmentation of muraglitazar metabolites from human feces and microbial incubations
Metabolite | Formula and Massa | Molecular Ionsb | Major Fragment Ionsc | ||||
|---|---|---|---|---|---|---|---|
| Fecal | Microbial | Fecal | Microbial | ||||
| M1 | C17H18NO6, 332.1134 | N.D. | 332.1143 | N.D. | 226.0726 | ||
| M2 | C28H27N2O8, 519.1767 | 519.1790 | 519.1779 | 308.1304 | 308.1295,202.0872 | ||
| M3 | C29H29N2O9, 549.1873 | 549.1937 | 549.1880 | N.D. | 324.1247 | ||
| M4 | C29H29N2O9, 549.1873 | 549.1899 | 549.1882 | N.D. | 324.1244,306.1138 | ||
| M5 | C28H27N2O8, 519.1767 | 519.1747 | 519.1782 | 308.1273, 290.1187 | 308.1300,290.1189 | ||
| M6 | C28H27N2O8, 519.1767 | 519.1799 | 519.1795 | N.D. | 308.1296,202.0874 | ||
| M7 | C28H27N2O8, 519.1767 | 519.1774 | 519.1790 | N.D. | 290.1191,202.0875 | ||
| M8a | C29H29N2O8, 533.1924 | 533.1902 | 533.1984 | 308.1286 | 308.1308,202.0884 | ||
| M8 | C29H29N2O9, 549.1873 | 549.1888 | 549.1877 | N.D. | 324.1244 | ||
| M9 | C27H26N2O8Na, 529.1587 | 529.1620 | 529.1611 | 282.1148, 176.0726 | 282.1140,176.0723 | ||
| M10 | C29H29N2O8, 533.1924 | 533.1924 | 533.1951 | 308.1303, 290.1191 | 308.1303,290.1195 | ||
| M11 | C29H29N2O8, 533.1924 | 533.1937 | 533.1960 | 308.1295 | 308.1307,202.0884 | ||
| M12 | C29H27N2O9, 547.1717 | 547.1710 | 547.1742 | 322.1089 | 322.1093,216.0669 | ||
| M14 | C29H29N2O8, 533.1924 | 533.1934 | 533.1946 | 290.1186, 202.0884 | 290.1192,202.0880 | ||
| M15 | C28H27N2O7, 503.1818 | 503.1840 | 503.1835 | 292.1349 | 292.1347,186.0929 | ||
| M16 | C29H28N2O9Na, 571.1693 | 571.1708 | 571.1714 | 324.1244 | 324.1249,282.1136 | ||
| Parent | C29H29N2O7, 517.1975 | 517.1993 | 517.1994 | 292.1342, 186.0927 | 292.1346,186.0929 | ||
N.D., not detected.
↵ a The molecular ions of M9 and M16 are [M + Na]+ ions; all others are [M + H]+ ions.
↵ b The lock mass used for the accurate mass measurement is 556.2771 Da.
↵ c The fragment ions listed here are from in-source fragmentation in Q-TOF analysis. More in-source fragmentation ions were detected in the microbial incubations because of higher concentrations of metabolites than those in human feces.