TABLE 1

Phase I AF metabolites from microsomal incubations

Three monohydroxylated (II-IV) and two dihydroxylated AF metabolites (V and VI) after microsomal incubations were separated by UPLC and identified by accurate mass measurement and MS2 fragmentation in a QTOF mass spectrometer. Mass accuracy was calculated as the error of real mass from the theoretical accurate mass ([M + H]+) in parts per million.


Identification

Formula

Accurate Mass [M + H]+

Name

Mass Error

RT
ppm min
II C16H11F3N2O3 337.0800 N5-OH-AF 1.2 5.15
III C16H11F3N2O3 337.0800 N4′-OH-AF 3.6 5.89
IV C16H11F3N2O3 337.0800 3-OH-AF 0.3 5.94
V C16H11F3N2O4 353.0749 N5,N4′-diOH-AF 0.8 4.91
VI
C16H11F3N2O4
353.0749
3,N5-diOH-AF
0.3
5.02