TABLE 1

Mass spectral fragmentation and structures of MRX-I and its proposed metabolites

Mass spectra of MRX-I and metabolites are shown in Supplemental Fig. 1.

StructuretR[M + H]+Characteristic Fragment Ions
min
M0 (MRX-I)Embedded Image17.2409.1111365.1219 (-CO2), 281.0899, 255.0749, 243.0736, 123.0549
MRX343Embedded Image14.1343.0895325.0795 (-H2O), 255.0737, 251.0788
MRX357Embedded Image15.1357.0693339.0587 (-H2O), 251.0787
MRX401Embedded Image17.1401.1070341.0860, 187.0471, 123.0547
MRX407Embedded Image14.2407.0962363.1061 (-CO2), 279.0737, 253.0585. 241.0579, 123.0553
MRX413Embedded Image9.30413.1428,369.1528 (-CO2), 339.1426, 255.0733
MRX427Embedded Image13.6427.1227409.1119 (-H2O), 368.0851 (-C2H5NO), 281.0889, 243.0727, 123.0538
MRX445-1Embedded Image16.2445.1322427.1224 (-H2O), 385.1109, 341.0863, 123.0555
MRX445-2Embedded Image16.7445.1316427.1212 (-H2O), 409.1095 (-2H2O), 341.0855, 187.0465, 123.0544
MRX459Embedded Image16.1459.1114413.1059, 399.0902, 341.0848, 187.0473, 123.0551