RT | Observed m/z [M+H] | Calculated m/z [M+H] | Mass Error | Predicted Molecular Formula | Identification | Metabolite ID | Source |
---|---|---|---|---|---|---|---|
min | ppm | ||||||
5.44 | 671.3918 | 671.3921 | −0.4 | C38H51N6O5 | Saquinavir | SQV | feces |
4.91 | 687.3865 | 687.3870 | −0.7 | C38H51N6O6 | O+SQV | M1 | feces |
4.99 | 687.3858 | 687.3870 | −1.7 | C38H51N6O6 | O+SQV | M2 | feces |
5.05 | 687.3870 | 687.3870 | 0 | C38H51N6O6 | O+SQV | M3 | feces |
5.53 | 683.3551 | 683.3557 | −0.9 | C38H47N6O6 | O+SQV (-4H) | M4 | feces |
5.22 | 687.3865 | 687.3870 | −0.7 | C38H51N6O6 | O+SQV | M5 | feces |
5.33 | 687.3868 | 687.3870 | −0.3 | C38H51N6O6 | O+SQV | M6 | feces |
4.62 | 703.3821 | 703.3819 | 0.3 | C38H51N6O7 | 2O+SQV | M7 | feces |
4.84 | 703.3811 | 703.3819 | −1.1 | C38H51N6O7 | 2O+SQV | M8 | feces |
4.92 | 703.3817 | 703.3819 | −0.3 | C38H51N6O7 | 2O+SQV | M9 | feces |
4.56 | 719.3764 | 719.3768 | −0.6 | C38H51N6O7 | 3O+SQV | M10 | feces |
5.93 | 669.3777 | 669.3764 | 1.9 | C38H49N6O5 | SQV (-2H) | M11 | feces |
6.03 | 669.3787 | 669.3764 | 3.4 | C38H49N6O5 | SQV (-2H) | M12 | feces |
5.36 | 665.3463 | 665.3451 | 1.8 | C38H45N6O5 | SQV (-6H) | M13 | feces |
5.12 | 685.3705 | 685.3714 | −1.3 | C38H49N6O6 | O+SQV (-2H) | M14 | feces |
5.30 | 685.3710 | 685.3714 | −0.4 | C38H49N6O6 | O+SQV (-2H) | M15 | feces |
5.63 | 672.3773 | 672.3761 | 1.8 | C38H51N5O6 | Amide hydrolysis* | M16 | feces |
5.09 | 681.3395 | 681.3401 | −0.9 | C38H45N6O6 | O+SQV (-6H) | M17 | feces |
4.89 | 701.3655 | 701.3663 | −1.1 | C38H49N6O7 | 2O+SQV (-2H) | M18 | feces |
4.99 | 701.3674 | 701.3663 | 1.6 | C38H49N6O7 | 2O+SQV (-2H) | M19 | feces |
5.69 | 699.3521 | 699.3506 | 2.1 | C38H47N6O7 | 2O+SQV (-4H) | M20 | feces |
4.58 | 717.3614 | 717.3612 | 0.3 | C38H49N6O8 | 3O+SQV (-2H) | M21 | feces |
4.19 | 239.2120 | 239.2123 | −1.3 | C14H27N2O | BQC | M22 | urine |
4.86 | 465.1792 | 465.1774 | 3.9 | C24H25N4O6 | PBC | M23 | feces |
2.87 | 255.2072 | 255.2073 | −0.4 | C14H27N2O2 | O+BQC | M24 | urine |
3.55 | 255.2070 | 255.2073 | −1.2 | C14H27N2O2 | O+BQC | M25 | urine |
3.06 | 271.2025 | 271.2022 | 1.1 | C14H27N2O3 | 2O+BQC | M26 | urine |
2.75 | 271.2028 | 271.2022 | 2.2 | C14H27N2O3 | 2O+BQC | M27 | urine |
2.95 | 271.2005 | 271.2022 | −6.3 | C14H27N2O3 | 2O+BQC | M28 | urine |
4.13 | 288.0993 | 288.0984 | 3.1 | C14H14N3O4 | AQBC | M29 | urine |
4.32 | 402.3142 | 402.3121 | 5.2 | C24H40N3O2 | AHBQC | M30 | feces |
AHBQC, (3S)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide; AQBC, (S)-4-amino-4-oxo-2-(quinoline-2-carboxamido)butanoic acid; BQC, (3S)-N-tert-butyldecahydroisoquinoline-3-carboxamide; -2H, dehydrogenation; -4H, didehydrogenation; -6H, tridehydrogenation; 2O+, dihydroxylation; 3O+, trihydroxylation; PBC, (2S,3S)-3-((S)-4-amino-4-oxo-2-(quinoline-2-carboxamido)butanamido)-2-hydroxy-4-phenylbutanoic acid; O+, monohydroxylation, SQV, saquinavir.
* (3S)-4-((2S,3R)-4-((3S)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-ylamino)-4-oxo-3-(quinoline-2-carboxamido)butanoic acid.