OBJECTIVE Using UPLC-Q-TOF-MS/MS technology to rapidly and systematically analyze the chemical components of Baitouweng decoction and further analyze its prototype components and metabolites in vivo.

METHODS An Accucore™ C₁₈ column (2.1 mm× 100 mm, 2.6 µm, Thermo Scientific™) was employed. The mobile phase eluted in a gradient of 0.1% formic acid in water (A)-acetonitrile (B). An electrospray ionization (ESI) source was used with information-dependent (IDA) acquisition mode and dynamic background subtraction (DBS) to obtain mass spectrometry data in both positive and negative ion modes.

RESULTS High-resolution mass spectrometry data were analyzed, and chemical structures were confirmed using reference standards, databases, and literature data. A total of 114 chemical constituents were inferred from Baituoweng decoction, including 39 alkaloids, 25 triterpenoids, 21 phenylpropanoids, 12 phenols, 5 phenethyl alcohol glycosides, 4 organic acids, 3 iridoids, and 5 other classes. After mice were orally administered Baitouweng decoction, 30 prototype compounds and 31 metabolites were inferred in plasma, while 55 prototype compounds and 51 metabolites were inferred in the colon. The main components detected in vivo were predominantly phenylpropanoids, alkaloids and triterpenoids. Their primary metabolic pathways in vivo included hydroxylation, demethylation, reduction, hydrolysis, sulfation, and glucuronidation.

CONCLUSION This method systematically analyzes the chemical components of Baitouweng decoction and its material basis in vivo, providing a reference for further elucidating the material basis of its pharmacological effects.