Mass frontier 7.0 mf

The maximum plasma concentration (C_max) and the time of the maximum plasma concentration (T_max) were obtained directly from drug concentration-time curve based on measured data. The other pharmacokinetic parameters were calculated via DAS 2.0 software (Chinese Pharmacological Society), such as t_1/2 (the elimination half-life), AUC_0-t (the area under the plasma concentration–time curve to the last measurable plasma time concentration), and AUC_0-∞ (the area under the plasma concentration–time curve to time infinity). Next, these pharmacokinetic parameters were analyzed through the SPSS software.
The HRMS data of all tests and control samples were processed in the Compound Discoverer 2.1 (CD, Thermo Fisher Scientific) to extract the metabolite-related dataset. The extracted data included molecular formula, molecular weight, and biotransformation, which assisted in conjecturing structure. Then, the speculative structure and mass spectrometry were further exported to the Mass Frontier 7.0 (MF, Thermo Fisher Scientific) to observe whether the structure and fragments matched.

The HRMS data of all samples were processed in the Compound Discoverer 2.1 (CD, Thermo Fisher Scientific) to extract the metabolite-related dataset according to the structural correlation between the drug and its metabolites. Then, the information of blank samples as control from the above dataset was removed by setting “has no value” in blank file after the retention time alignment and database search. And the peak area of ions was equal or greater than 10⁵ in order to differentiate the metabolites from the base peaks. Next, the structure was speculated based on the fragmentation pattern and relative purified ion lists, which possessed the message of molecular formula, molecular weight, retention time, potential biotransfromation, etc. The structure and mass spectrometry were further exported to the Mass Frontier 7.0 (MF, Thermo Fisher Scientific) to observe whether the structure and fragments match.