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. Author manuscript; available in PMC: 2017 Mar 13.
Published in final edited form as: Drug Metab Lett. 2016;10(2):111–123. doi: 10.2174/1872312810666160303112212

Table 1.

COBI metabolites identified in mice and liver microsomes of mice and humans.

RT
(min)		 Observed
m/z		 Calculated
m/z		 Mass
Error
(ppm)		 Predicted
Molecular
Formula		 Identification Metabolite
ID		 Found in
mice		 Confirmed
in MLM or
HLM		 Known or
new
7.74 776.3620 776.3628 −1.0 C40H54N7O5S2 Cobicistat (COBI) COBI Feces N/A N/A
6.69 792.3567 792.3577 −1.3 C40H54N7O6S2 +O M1 Feces HLM, MLM Known
5.92 635.3740 635.3743 −0.5 C35H51N6O3S -C5H3NO2S M2 Feces,
Urine		 HLM, MLM Known
1.80 187.0175 187.0177 −1.1 C6H7N2O3S -C34H47N5O2S M2-1 Urine N/A New
3.13 261.0364 261.0368 −1.5 C9H13N2O3S2 -C31H41N5O2 M2-2 Urine N/A New
7.46 750.3461 750.3471 −1.3 C38H52N7O5S2 -C2H2 M3 Feces HLM, MLM New
4.95 651.3683 651.3692 −1.4 C35H51N6O4S -C5H3NOS M4 Feces HLM, MLM New
7.41 778.3421 778.3420 0.1 C39H52N7O6S2 -CH2+O M5 Feces No New
6.23 808.3510 808.3526 −2.0 C40H54N7O7S2 +2O M6 Feces No New
6.46 766.3408 766.3420 −1.6 C38H52N7O6S2 -C2H2+O M7 Feces HLM, MLM New
5.82 808.3507 808.3526 −2.4 C40H54N7O7S2 +2O M8 Feces No New
6.09 637.3165 637.3172 −1.1 C33H45N6O5S -C7H9NS M9 Feces HLM, MLM Known
4.85 229.0645 229.0647 −0.9 C9H13N2O3S -C31H41N5O2S M9-1 Urine N/A New
5.65 185.0744 185.0749 −2.7 C8H13N2OS Trapped by
methoxylamine		 M9-0
(trapped)		 N/A HLM, MLM New
6.82 792.3572 792.3577 −0.6 C40H54N7O6S2 +O M10 Feces HLM, MLM New
6.56 808.3528 808.3526 0.2 C40H54N7O7S2 +2O M11 Feces No New
5.99 808.3550 808.3526 3.0 C40H54N7O7S2 +2O M12 Feces No New
7.07 808.3558 808.3526 4.0 C40H54N7O7S2 +2O M13 Feces No New
7.27 808.3511 808.3526 −1.5 C40H54N7O7S2 +2O M14 Feces No New
5.89 611.3013 611.3016 −0.5 C31H43N6O5S -C9H11NS M15 Feces HLM, MLM New
4.27 496.3277 496.3288 −2.2 C28H42N5O3 -C12H12N2O2S2 M16 Feces HLM, MLM New
7.32 736.3834 736.3856 −3.0 C38H54N7O6S -C2S+O M17 Feces HLM, MLM New
6.97 764.3812 764.3805 0.9 C39H54N7O7S -CS+2O M18 Feces HLM, MLM New
7.18 764.3799 764.3805 −0.8 C39H54N7O7S -CS+2O M19 Feces HLM, MLM New
5.94 808.3528 808.3526 0.2 C40H54N7O7S2 +2O M20 Feces No New

RT, retention time; ppm, part per million; MLM, mouse liver microsomes; HLM, human liver microsomes; N/A, not applicable.