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

Abstract

Background Xiangsha Pingwei Pills (XPP) was a traditional Chinese medicine prescription, which was widely used to treat epigastric pain in China, while its systematic chemical characteristics had rarely been reported, which hindered the interpretation of the material basis of its prescription. Objective To establish a rapid and effective component characterization method of XPP with the help of UPLC-Q-TOF-MS and the data post-processing program of Peakview 1.2 software. Methods An ultra-high performance liquid chromatography quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS) coupled with Peakview 1.2 software method was successfully established for the first time to investigate the complex constituents of XPP. Accurate MS and MS/MS data in positive and negative ion mode were detected. The compounds were tentatively identified based on its retention time, MS and MS/MS data, as well as reference standards and literatures. Results 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. Conclusions A rapid and effective UPLC-Q-TOF-MS method of the main chemical components of XPP has been established for further characterizing constituents and evaluate the overall quality control of XPP. Highlights This was the first report on the comprehensive analysis method of the main chemical components of XPP, which aims to lay a solid foundation for the chemical basis and overall quality control of XPP.

LC-MS/MS-based chemical profiling of water extracts of Moringa oleifera leaves and pharmacokinetics of their major constituents in rat plasma

“…The loss of one CO 2 fragment can produce fragment ions at m / z of 135.0452. By comparing the mass spectrum information reported in the literature, the compound was confirmed to be chlorogenic acid ( Guo et al, 2019 ; Hui et al, 2023 ; Yi et al, 2016 ).…”

“…Glycones can undergo loss of neutral fragments and produce characteristic fragment ions [M-H-Rha-Glu-H-CO] − at m/z 271.0249, and undergo retro-Diels-Alder (RDA) cleavage to produce 151.0039 fragment ions. Compound 29 was identified as rutin through comparison with information available in the literature ( Hui et al, 2023 ; Yi et al, 2016 ).…”