TABLE 4.
Characterized metabolites in rat feces, urine and bile following intravenous injection of ASD at dosage of 10 mg/kg by UHPLC-Q-Exactive-Orbitrap-MS.
| Peak ID | Putative metabolite | RT (min) | Mass shift | Theo. m/z | Meas. m/z | Error (ppm) | Molecular weight | Molecular formula | Biological source | Intensities of metabolites | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Feces | Urine | Bile | ||||||||||
| M0 | M | 7.40 | 0.0000000 | 927.4958885 | 927.4929810 | −3.1 | 929.10 | C47H76O18 | F,U,B | − | +++ | +++ |
| M1 | [M-C5H8O4] | 9.25 | −132.0500811 | 795.4458074 | 795.4453061 | −0.6 | 796.98 | C42H68O14 | F,U,B | ++ | ++ | + |
| M2 | [M-C5H8O5] | 9.40 | −162.0528233 | 765.4430652 | 765.4422013 | −1.1 | 766.95 | C41H66O13 | F,U,B | + | ++ | + |
| M3 | [M-C5H8O6] | 9.98 | −294.0950819 | 633.4008066 | 633.4011802 | 0.6 | 634.84 | C36H58O9 | F,U,B | + | + | ++ |
| M4 | [M-C5H8O7] | 10.20 | −324.1056466 | 603.3902419 | 603.3890381 | −2.0 | 604.81 | C35H56O8 | F,U,B | ++ | ++ | ++ |
| M5 | [M-C5H8O8] | 11.80 | −456.1479052 | 471.3479832 | 471.3478088 | −0.4 | 472.70 | C30H48O4 | F,U,B | ++ | + | + |
| M6 | [M+O] | 6.59 | 15.9949146 | 943.4908031 | 943.4893188 | −1.6 | 945.09 | C47H76O19 | F | ++ | ND | ND |
| M7 | [M-CH2O] | 10.35 | −30.0105647 | 897.4853238 | 897.4847412 | −0.6 | 899.07 | C46H74O17 | F | + | ND | ND |
| M8 | [M-CH2] | 6.67 | −14.0156,501 | 913.4802384 | 913.4799805 | −0.3 | 915.07 | C46H74O18 | F | + | ND | ND |
| M9 | [M+CH2O] | 8.88 | 30.0105647 | 957.5064531 | 957.5051270 | −1.4 | 959.12 | C48H78O19 | F,U,B | +++ | + | ++ |
| M10 | [M+H2O] | 17.11 | 18.0105647 | 945.5064531 | 945.5053711 | −1.1 | 947.11 | C47H78O19 | F,U | ++ | + | − |
| M11 | [M+C2H5O] | 17.12 | 45.0340397 | 972.5299282 | 972.5313110 | 1.4 | 973.15 | C49H80O19 | F,U,B | + | + | − |
| M12 | [M-CO] | 15.61 | −27.9949146 | 899.5009739 | 899.5025024 | 1.7 | 901.09 | C46H76O17 | F | + | ND | ND |
| M13 | [M-O] | 9.19 | −15.9949146 | 911.5009739 | 911.4999390 | −1.1 | 913.10 | C47H76O17 | F,U | ++ | ++ | ND |
| M14 | [M+CH2] | 9.01 | 14.0156501 | 941.5115385 | 941.5095215 | −2.1 | 943.12 | C48H78O18 | F,U,B | − | ++ | ++ |
| M15 | [M-CO2] | 16.91 | −43.9898292 | 883.5060593 | 883.5031738 | −3.3 | 885.09 | C46H76O16 | B | ND | ND | − |
ND: Not detected. It is based on the intensities of typical ions in the mass spectra and ranges from high (+++) to trace (-).