A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study

doi:10.1016/j.chroma.2019.06.037

	A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study
	Wei, Wenlong; Hou, Jinjun; Yao, Changliang; Bi, Qirui; Wang, Xia; Li, Zhenwei; Jin, Qinghao; Lei, Min; Feng, Zijin; Wu, Wanying
刊名	JOURNAL OF CHROMATOGRAPHY A
	2019-10-11
卷号	1603 页码:179-189
关键词	Offline two-dimensional liquid chromatography GNPS High-efficiency Dereplication Bufadienolides of Venenum Bufonis
ISSN号	0021-9673
DOI	10.1016/j.chroma.2019.06.037
通讯作者	Wu, Wanying(wanyingwu@simm.ac.cn) ; Guo, Dean(daguo@simm.ac.cn)
英文摘要	Comprehensive analysis and identification of chemical components are very important to evaluate the efficacy and safety of traditional Chinese medicine (TCM). Meanwhile, the discovery of new natural compounds is of great significance for drug exploitation and development. Although two-dimensional liquid chromatography (2D LC) systems expand the peak capacity and improve selectivity and resolution, interpreting the post-processing data is tedious and time-consuming. In this study, an off-line two-dimensional liquid chromatography/ultra-high performance supercritical fluid chromatography tandem quadrupole time-of-flight mass spectrometry (2D LC/UHPSFC-Q-TOF/MS) system was established for systematic chromatographic separation and identification of bufadienolides. Subsequently, the Global Natural Product Social Molecular Networking (GNPS) was applied for dereplication of chemical components of adjacent fractions with high efficiency and accuracy. The key parameters which affected separation and detection with respect to chromatographic conditions and mass spectrometry conditions were optimized. The extract of Venenum Bufonis was fractionated into forty fractions by first-dimensional reversed phase high-performance liquid chromatography (HPLC), which were further analyzed by the second-dimensional UHPSFC-Q-TOF/MS in positive ion mode. The data of forty fractions was imported into GNPS and processed automatically within about five hours. Furthermore, the chemical components with similar featured fragments were classified into the same cluster, which was helpful for components identification. A total of 229 bufadienolides were characterized and two subclasses of compounds (bufogenins conjugated with carboxylic acid and N-heterocyclic bufogenins) were found in Venenum Bufonis for the first time. In addition, UHPSFC exhibited powerful separation ability of isomers in Venenum Bufonis. In this analysis, two new compounds were isolated and fully characterized by NMR verifying the feasibility of this combined analytical strategy. This integrated strategy can improve the efficiency in the detection of new compounds and offer greater observation of isomers from medicinal herbs and other natural sources. (C) 2019 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[81530095] ; National Natural Science Foundation of China[81673591] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12020348] ; National Standardization of Traditional Chinese Medicine Project[ZYBZH-K-LN-01] ; Science and Technology Commission Foundation of Shanghai[15DZ0502800] ; National Standardization Program for Chinese Medicine[ZYBZH-K-LN-01]
WOS关键词	PERFORMANCE LIQUID-CHROMATOGRAPHY ; SUPERCRITICAL-FLUID CHROMATOGRAPHY ; NATURAL COMPOUNDS CHARACTERIZATION ; DATA MINING TECHNIQUES ; MASS-SPECTROMETRY ; COMPREHENSIVE ANALYSIS ; MOLECULAR NETWORKING ; VOLATILE COMPONENTS ; CHINESE MEDICINE ; PANAX-GINSENG
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000484871200019
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/288730]
专题	中国科学院上海药物研究所
通讯作者	Wu, Wanying; Guo, Dean
作者单位	Chinese Acad Sci, Shanghai Inst Mat Med, Natl Engn Lab TCM Standardizat Technol, Shanghai Res Ctr Modernizat Tradit Chinese Med, Haike Rd 501, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Wei, Wenlong,Hou, Jinjun,Yao, Changliang,et al. A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study[J]. JOURNAL OF CHROMATOGRAPHY A,2019,1603:179-189.
APA	Wei, Wenlong.,Hou, Jinjun.,Yao, Changliang.,Bi, Qirui.,Wang, Xia.,...&Guo, Dean.(2019).A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study.JOURNAL OF CHROMATOGRAPHY A,1603,179-189.
MLA	Wei, Wenlong,et al."A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study".JOURNAL OF CHROMATOGRAPHY A 1603(2019):179-189.