A UHPLC-Q/TOF-MS/MS-based systematic strategy for analysis of chemical constituents and rat metabolite profiles of modified Shengmai powder

Modified Shengmai Powder (MSP), derived from a classical formula in Yixue Qiyuan, has demonstrated clinical efficacy in alleviating radiation-induced injuries. However, its holistic chemical constituents and in vivo bioactive constituents remain unclear. In this study, a systematic strategy based on ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-Q/TOF-MS/MS) combined with the MS-DIAL and MS-FLO platforms was developed to analyze the chemical constituents of MSP and its metabolite profiles in rats. As a result, a total of 121 chemical constituents in MSP were identified, including 33 phenylpropanoids, 21 terpenes, 18 flavonoids, 14 saponins, 11 organic acids, 10 glycosides, 5 amino acids, 2 sugars, and 7 others. Chlorogenic acid was identified as the predominant constituent and was recommended as a key quality marker. Furthermore, 38 prototype constituents and 47 metabolites were identified in serum, urine, and feces of rats. It was also observed that metabolic pathways primarily involved phase I processes, mainly including oxidation, reduction, and hydrolysis, while phase II pathways and their associated metabolites were relatively less prominent. In conclusion, this study identified the chemical constituents of MSP and characterized their metabolite profiles in rat serum, urine and feces. These findings provide a scientific basis for further exploration of the material basis underlying MSP efficacy and offer theoretical support for understanding its mechanism of action and clinical applications.