Abstract
Clarification of the chemical composition of traditional Chinese medicine formulas (TCMFs) is a challenge due to the variety of structures and the complexity of plant matrices. Herein, an integrated strategy was developed by hyphenating ultra-performance liquid chromatography (UPLC), quadrupole time-of-flight (Q-TOF), hybrid triple quadrupole-linear ion trap mass spectrometry (Qtrap-MS), and the novel post-acquisition data processing software UNIFI to achieve automatic, rapid, accurate, and comprehensive qualitative and quantitative analysis of the chemical components in TCMFs. As a proof-of-concept, the chemical profiling of Baoyuan decoction (BYD), which is an ancient TCMF that is clinically used for the treatment of coronary heart disease that consists of Ginseng Radix et Rhizoma, Astragali Radix, Glycyrrhizae Radix et Rhizoma Praeparata Cum Melle, and Cinnamomi Cortex, was performed. As many as 236 compounds were plausibly or unambiguously identified, and 175 compounds were quantified or relatively quantified by the scheduled multiple reaction monitoring (sMRM) method. The findings demonstrate that the strategy integrating the rapidity of UNIFI software, the efficiency of UPLC, the accuracy of Q-TOF-MS, and the sensitivity and quantitation ability of Qtrap-MS provides a method for the efficient and comprehensive chemome characterization and quality control of complex TCMFs.
Highlights
Generated by MSE to their precursors for the co-eluting components, resulting in a significant barrier for structural identification
Saponins and flavonoids have been identified as the dominant chemical homologues in Ginseng Radix et Rhizoma, Astragali Radix, and Glycyrrhizae Radix et Rhizoma, and thereby serve as the primary chemical classes in Baoyuan decoction (BYD)
Because attention has been given to the mass fragmentation pathways of ginsenosides, astragalosides, licorice saponins, and flavonoids[20,21,22,23,24,25], the applicability of those cracking rules archived in the literature were verified in this study by employing several representatives, including nine ginsenosides, four astragalosides, ten licorice saponins, and five flavonoids
Summary
Generated by MSE to their precursors for the co-eluting components, resulting in a significant barrier for structural identification. We aim to propose a systematic strategy by integrating all the merits of UPLC, Q-TOF-MS, Qtrap-MS, and UNIFI software for the rapid and comprehensive qualitative and quantitative characterization of the chemome of BYD. The first step is to search for and characterize the primary components of BYD by Q-TOF-MS, in which UNIFI software is used for automated processing of the dataset acquired by the MSE scan mode with the assistance of an in-house library containing all the mass spectrometric information of BYD archived in the literature. Thirty-six representative components were accurately quantified, and 139 components were relatively quantified
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