A Strategy Comprehensively and Quickly Identifies the Herbal Composition and Chemical Constituents in Yixishu Lotion by Molecular Networking

The identification of species is a crucial component of the Chinese patent medicine (CPM) quality evaluation system. Nevertheless, the intricate and varied chemical compositions of different herbs pose a persistent challenge to this study. This study proposes a strategy combining high-resolution mass spectrometry with molecular networking (MN) data processing tools to comprehensively characterize the compounds in Yixishu lotion (YXSL) and identify the species composition. First, the data collected by HPLC-Q-TOF-MS were comprehensively and systematically visualized and analyzed using MN. Second, MN was employed to rapidly classify all compounds based on their similarity in chemical structures, facilitating the swift classification and identification of the main components of different Chinese medicines in compound preparations. Finally, the herbal composition of the compound formulation was determined by combining various compounds with literature. Two hundred twenty compounds and herbal sources of YXSL were preliminarily identified, including 14 matrine alkaloids assigned to SFR, 16 coumarins in CF, 43 isopentenyl flavonoids belonging to EF, 9 benzylisoquinoline alkaloids, 5 protoberberines, 10 tetrahydroprotoberberines and 3 furanoquinoline alkaloids from PCC, 44 phenolic compounds, and 76 other compounds. This study provides a solid foundation for the quality evaluation of YXSL and offers a method for identifying herbal components and compounds in other CPMs.