Rapid and Comprehensive Identification of the Chemical Constituents in Baitouweng Decoction Using Ultrahigh-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry Alongside the Progenesis QI Platform

Background Purpose: Baitouweng decoction (BTWD) is a well-known, classic traditional Chinese medicine prescription primarily used to treat ulcerative colitis, radiation enteritis, and other related diseases. However, the chemical constituents of BTWD remain poorly characterized, limiting understanding of its therapeutic basis, mechanisms of action, and the development of reliable quality control standards. To address this knowledge gap, the comprehensive chemical profiling of BTWD was achieved using a novel method. Materials and methods Ultrahigh-performance liquid chromatography-quadrupole time-of-flight mass spectrometry coupled with the Progenesis QI platform was used to rapidly identify the chemical constituents of BTWD. Results In total, 119 chemical constituents were successfully identified or tentatively characterized, the majority of which have not been reported in BTWD to date. These compounds were classified into major chemical groups and included 28 alkaloids, 26 terpenoids, 18 flavonoids, 16 phenylpropanoids, 13 organic acids, and 18 other compounds. Seventy-eight of these compounds were the first to be identified in BTWD in this study. This pioneering and systematic characterization could help identify the complex components of BTWD. Conclusion The chemical profile of BTWD was elucidated, contributing to the better understanding of its therapeutic material basis and mechanisms of action while supporting the development of modernized quality control and formulation strategies of this classic TCM.