Systematic characterization of chemical constituents and in vivo metabolites of Jiuwei Qianghuo Granules by UPLC-Q-TOF-MS/MS.

Jiuwei Qianghuo Granules (JWQHG), a classical traditional Chinese medicinal preparation composed of nine herbs, has been widely used in clinical practice for centuries. However, its chemical composition and metabolic fate in vivo remain insufficiently characterized, which limits our understanding of its therapeutic mechanisms. Therefore, this study aims to systematically characterize its chemical constituents and identify the absorbed and metabolized components in vivo following oral administration in rats. To facilitate compound identification and investigate the potential pharmacodynamic material basis, we further summarized the mass spectrometric fragmentation patterns and metabolic pathways of representative compounds across different structural classes. UPLC-Q-TOF-MS/MS was employed for qualitative analysis of both prototype components in vitro and metabolites in vivo, with compound identification performed using Masslynx 4.2 software based on retention time, accurate mass, and MS/MS data. Consequently, a total of 144 chemical constituents were identified in the JWQHG extract, while 62 prototype compounds and 38 metabolites were detected in rat plasma, urine, and feces post-administration. The chemical constituents are primarily classified into coumarins, flavonoids, chromones, triterpenoids, and organic acids. Notably, prototype compounds predominate in vivo, whereas the metabolites are mainly flavonoids and organic acids formed through hydroxylation, methylation, demethylation, glucuronidation, and related metabolic processes. This research provides relatively comprehensive chemical and metabolic characterization of JWQHG, which is expected to offer reference for subsequent elucidation of its pharmacodynamic material basis, refinement of quality control standards, and promotion of rational clinical application.