Comprehensive Identification of the Chemical Components in the Classical Prescription Shashen Maidong Decoction Based on UPLC-Q-Orbitrap MS and Molecular Networking.

Background/Objectives: Shashen Maidong Decoction (SMD) has a long history of use within the traditional Chinese medicine (TCM) system and is currently employed in modern clinical practice for the treatment of various diseases. The characterization of the chemical constituents of TCM drugs is a prerequisite and foundation for research into bioactive compounds and quality control. However, no study has yet undertaken a comprehensive identification of its chemical constituents. Therefore, it is necessary to establish suitable analytical methods to comprehensively and systematically characterize the chemical constituents of SMD. Methods: Ultra-performance liquid chromatography-quadrupole-electrostatic field orbitrap high-resolution mass spectrometry (UHPLC-Q Exactive orbitrap HRMS) and the Global Natural Products Social Molecular Networking (GNPS) technology were employed. The chemical constituents in SMD were systematically identified by comparing mass spectrometry data with reference standards, databases and relevant literature, and by analyzing mass spectrometry fragmentation patterns. Results: A total of 86 compounds were identified in SMD, including 27 flavonoids, 2 homoisoflavonoids, 34 organic acids, 2 alkaloids, 4 amino acids, 5 saccharides, 3 triterpenes and 9 other constituents. Conclusions: This study represents the first relatively comprehensive and systematic characterization of the chemical constituents in SMD, enriching modern understanding of SMD and laying the foundation for the identification of bioactive compounds, the elucidation of mechanisms of action, and further development and utilization.