Identification and Characterization of the Chemical Constituents of Qianlie Shule Capsules by UPLC-Q-Orbitrap-MS/MS

Abstract Background The Qianlie Shule capsule is a classical Chinese medicine compound preparation frequently used in therapeutic settings to alleviate astringent pain in the urethra, prostatic hypertrophy, and chronic prostatitis or urinary frequency. However, a comprehensive analysis of the chemical composition of Qianlie Shule capsules has not been reported. Objective To establish a quick and effective analytical method based on hybrid quadrupole-orbitrap mass spectrometry ultrahigh-performance liquid chromatography (UPLC-Q-Orbitrap-MS/MS) for the identification and characterization of chemical components in Qianlie Shule capsules. Method Using ultrahigh-performance liquid chromatography with hybrid quadrupole-orbitrap mass spectrometry and data post-processing, the samples of Qianlie Shule capsules were examined. First, the whole extract of the Qianlie Shule capsules was separated using a UPLC machine, and the fragmentation data were collected in both positive and negative ion mode. The target molecule is then quickly identified by comparing the fragmentation information of the neutral loss (NLs) and characteristic fragments (CFs) reported in the literature. Results A total of 145 chemical components were identified. It includes flavonoids, triterpenoids, phenylpropanoids, organic acids, alkaloids, phenylethanoids, iridoids, and anthraquinones. Conclusions This study is a method for the rapid qualitative analysis of the chemical composition of Qianlie Shule capsules, which provides a method for the rapid, sensitive, and high-throughput identification of the prescription components of Chinese medicine. Highlights Systematic identification of the chemical composition of QLSL capsules provides a theoretical basis for studying the substance basis of QLSL capsules and the improvement of the quality control level.