Identification and comparison of compounds in commercial Tripterygium wilfordii genus preparations with HPLC-QTOF/MS based on molecular networking and multivariate statistical analysis

Tripterygium wilfordii genus preparations (TWGP) are widely used in traditional Chinese medicines for the treatment of autoimmune diseases and immune diseases with definite therapeutic effects but high toxicity. The aim of this study is to identify and compare chemical compounds in three types of commercial TWGP using UHPLC-QTOF-MS/MS and molecular networking (MN) technology. First, the mass fragmentation pathways of 10 compounds were investigated, which included two sesquiterpene alkaloids, four diterpenoids, and four triterpenoids. The chemical compounds were then identified using UHPLC-QTOF-MS/MS and a conventional database. Following that, molecular network technology was used to further identify the GNPS platform. Finally, metabonomic data analysis was used to compare 92 commercial TWGP samples from 13 manufacturers. A total of 103 compounds were identified, with the molecular network detecting 40 of them. Moreover, the quality of commercial Tripterygium glycoside tablets varies greatly and 26 compounds, including triptolide, wilforine, wilforgine, and demethylzeylasteral, were discovered to be the main differential compounds in tripterygium glycosides tablets. This was the first time MN technology was used for compound analysis in TWGP, laying the foundation for classifying effective and toxic substances and TWGP quality control.

Automated summary

This study identified and compared chemical compounds in three types of commercial Tripterygium wilfordii genus preparations (TWGP) using UHPLC-QTOF-MS/MS and molecular networking (MN) technology. A total of 103 compounds were identified, with 26 of them being discovered as main differential compounds in Tripterygium glycoside tablets. This study lays the foundation for classifying effective and toxic substances and TWGP quality control, utilizing MN technology for compound analysis in TWGP.