Rapid Analysis of Chemical Constituents from Ethanol Extracts of Yuye Detoxification Particle Based on UPLC-Q-TOF-MS/MS and Molecular Network Technology
10.19378/j.issn.1003-9783.2024.10.015
- VernacularTitle:基于UPLC-Q-TOF-MS/MS和分子网络技术快速分析玉叶解毒颗粒醇提物的化学成分
- Author:
Xiaolong FENG
1
,
2
;
Yuan CAI
;
Penghui LI
;
Jun CHEN
;
Kaiyi CHEN
;
Hongping LONG
;
Yanmei PENG
Author Information
1. 湖南中医药大学,湖南长沙 410013
2. 湖南省中医药研究院,湖南长沙 410013
- Keywords:
Yuye detoxification Particle;
chemical composition;
UPLC-Q-TOF-MS/MS;
molecular network;
Mussaenda Pubescens
- From:
Traditional Chinese Drug Research & Clinical Pharmacology
2024;35(10):1581-1592
- CountryChina
- Language:Chinese
-
Abstract:
Objective UPLC-Q-TOF-MS integrated molecular network strategy was used to rapidly analyze and identify the chemical components of Yuye detoxification Particle. Methods The secondary mass spectrometry data of compounds were obtained using mass spectrometry scanning in both positive and negative ion mode. The similarity of MS/MS fragmentation patterns was calculated to create the global natural product social molecular networking (GNPS) platform. The major components in Yuye detoxification Particle were quickly identified according to the molecular clusters with similar structures in GNPS. Manual analysis and identification of other compounds were performed according to the mass fragment ion information of the primary and secondary mass spectrum data and related references by using the molecular feature extraction (MFE) function of Agilent Masshunter Qualitative Analysis workstation and traditional Chinese Medicine composition database (TCM-DATA). Results A total of 89 compounds in Yuye detoxification Particle were identified by LC-MS,including 22 phenoliacids,21 flavonoids and their glycosides,6 iridoid glycosides,28 triterpenoid saponins and 12 other types of ingredients. Conclusion UPLC-Q-TOF-MS/MS integrated molecular network technology can be used for rapid and systematic identification of chemical components of Yuye detoxification Particle,which provides theoretical basis for its quality control and clinical application. The established molecular network can provide reference for rapid qualitative analysis of components of traditional Chinese medicine compound.
