UPLC-Q-Orbitrap HRMS法结合分子网络分析吴茱萸汤的化学成分
Analysis of Chemical Constituents of Wu-Zhu-Yu Decoction by UPLC-Q-Orbitrap HRMS Method Combined with Molecular Network
迟呈林 1李彩红 1李文静 1李宗超 1刘荣霞1
作者信息
- 1. 烟台大学药学院,分子药理和药物评价教育部重点实验室(烟台大学),新型制剂与生物技术药物研究山东省高校协同创新中心,山东 烟台 264005
- 折叠
摘要
采用UPLC-Q-Orbitrap HRMS技术结合分子网络,全面快速地分析和鉴定吴茱萸汤中的化学成分.使用Waters Acquity UPLC HSS T3 型色谱柱(150 mm×2.1 mm,1.8 μm)进行色谱分离,离子源为HESI,在正、负离子模式下进行数据采集.随后,将质谱数据导入GNPS平台生成分子网络对化合物进行分类,再将质谱数据导入 Compound Discover 3.2 软件进一步对化合物进行鉴定.最终在吴茱萸汤中共鉴定出 100 个化合物,其中以黄酮类、生物碱类、有机酸类、萜类、糖类化合物为主,还有少量的苯丙素类、苯酚类、苷类化合物.其分析方法和结果对中药复杂体系的成分表征具有借鉴价值.
Abstract
The ultra performance liquid chromatography-quadrupole-electrostatic field orbitrap high resolution mass spectrometry(UPLC-Q-Orbitrap HRMS)technique combined with molecular network is used for the comprehensive and rapid analysis and identification of the chemical components in Wu-Zhu-Yu decoction.Waters Acquity UPLC HSS T3 column(150 mm×2.1 mm,1.8 μm)is performed for chromatographic separation.Heated electrospray i-onization source(HESI)is applied for data acquisition in positive and negative ion modes.The acquired mass spectrometry data are imported into the GNPS platform to generate a molecular network.Meanwhile the data are im-ported into Compound Discover 3.2 software for further compound identification.In this research,the components of Wu-Zhu-Yu decoction are quickly classified and a total of 100 compounds are finally identified in Wu-Zhu-Yu decoction,including flavonoids,alkaloids,organic acids,terpenoids,sugars,phenylpropanoids,phenols,and glycosides.In this study,molecular network combined with HRMS technique is utilized for the rapid classification and characterization of the chemical components of Wu-Zhu-Yu decoction,which is valuable for the characterization of complex systems of Traditional Chinese Medicine.
关键词
吴茱萸汤/高分辨质谱/分子网络/成分表征Key words
Wu-Zhu-Yu decoction/high-resolution mass spectrometry/molecular network/component character-ization引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据