Comprehensive Characterization and Identification of Chemical Constituents of Xiangsha Pingwei Pills by UPLC–Q-TOF-MS

Abstract

Abstract Background Xiangsha Pingwei Pills (XPP) is a traditional Chinese medicine (TCM) prescription, which is widely used to treat epigastric pain in China. Its systematic chemical characteristics have rarely been reported, which hinders the interpretation of the material basis of its prescription. Objective To establish a rapid and effective component characterization method for XPP using ultra-HPLC–quadrupole time-of-flight tandem mass spectrometry (UPLC–Q-TOF-MS) and the data post-processing program, Peakview 1.2 software. Methods A UPLC-Q-TOF-MS method coupled with Peakview 1.2 software was successfully established for the first time to investigate the complex constituents of XPP. Accurate MS and MS/MS data were detected in positive and negative ion mode. The compounds were tentatively identified based on their retention times, MS, and MS/MS data, as well as reference standards and from the literature. Results The chemical profile of XPP was acquired, and a total of 130 compounds in XPP were preliminarily identified for the first time, including 6 organic acids, 59 flavonoids, 13 lignans, 20 terpenoids, 9 phenylpropanoids, 6 alkaloids, 5 amino acids, and 12 other compounds. Conclusion A rapid and effective UPLC-Q-TOF-MS method for the main chemical components of XPP has been established for further characterizing constituents and the overall quality control of XPP. Highlights This is the first report of a comprehensive analysis method for the main chemical components of XPP, which aims to lay a solid foundation for the chemical basis and overall quality control of XPP.