中国现代中药2025，Vol.27Issue(2)：258-273,中插7-中插9,19.DOI:10.13313/j.issn.1673-4890.20240909005
基于UHPLC Q-Exactive Orbitrap MS/MS和分子网络技术快速鉴定开心散化学成分
Rapid Identification of Chemical Components in KaiXinSan by UHPLC Q-Exactive Orbitrap MS/MS and Molecular Network Analysis
摘要
Abstract
Objective:To establish a method for rapid identification of complex chemical components in KaiXinSan by integrating high resolution mass spectrometry(HR-MS),molecular network analysis,and Glycomol.Methods:Ultra-high performance liquid chromatography-quadrupole-Exactive Orbitrap-tandem mass spectrometry(UHPLC Q-Exactive Orbitrap MS/MS)was employed to collect MS data and study the fragmentation patterns of KaiXinSan components and 10 reference substances.The similarity of the fragmentation patterns of MS/MS was calculated,and the Global Natural Products Social Molecular Networking(GNPS)was employed to create the molecular network.Based on the fragmentation patterns obtained by MS and the MS and MS/MS data obtained by HR-MS for the reference substances,the molecular clusters with similar structures in the molecular network and the main compounds in KaiXinSan were identified.The isomers were distinguished by Glycomol.Results:A total of 102 chemical components in KaiXinSan were detected in positive and negative ion scanning modes.The main components of Ginseng Radix et Rhizoma were saponins(25 compounds),and 58 compounds were identified in Polygalae Radix,including saponins,oligosaccharides,and xanthones.In addition,16 compounds of Acori Tatarinowii Rhizoma and three compounds of Poria were detected.The GNPS analysis yielded three networks of ginsenosides,onjisaponins,and tenuifolioses.The three isomers,ginsenosides Rg2,ginsenosides F2,and ginsenosides Rg3,were accurately identified by Glycomol,and the structures of other isomers were deduced.Conclusion:The strategy of integrating HR-MS,molecular network analysis,and Glycomol established in this study provides reference data for the quality control and the research on the pharmacodynamic substances and mechanism of KaiXinSan.Moreover,it provides a reference for the rapid identification of chemical components in traditional Chinese medicine compound prescriptions.关键词
开心散/分子网络/裂解规律/结构鉴定/Glycomol技术Key words
KaiXinSan/molecular network/fragmentation patterns/structural identification/Glycomol分类
医药卫生引用本文复制引用
白云凤,黄智兴,唐雅楠,董爱,邓欣祺,王春国,徐砚通..基于UHPLC Q-Exactive Orbitrap MS/MS和分子网络技术快速鉴定开心散化学成分[J].中国现代中药,2025,27(2):258-273,中插7-中插9,19.基金项目
北京中医药大学实验技术类项目(2023-syjs-01) （2023-syjs-01）
国家重点研发计划项目(2023YFC3504100) （2023YFC3504100）
中国中医科学院中药研究所人才引进项目课题(ZXKT22059) （ZXKT22059）
中国中医科学院青年科技人才培养专项(ZZ16-XRZ-071) （ZZ16-XRZ-071）
