An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application

doi:10.1016/j.chroma.2018.05.066

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	An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application
	Pan, Huiqin 1,2; Yao, Changliang 1,2; Yang, Wenzhi 1; Yao, Shuai 1; Huang, Yong 1; Zhang, Yibei 1; Wu, Wanying1 ; Guo, Dean1
刊名	JOURNAL OF CHROMATOGRAPHY A
	2018-08-17
卷号	1563 页码:124-134
关键词	Offline comprehensive 2D LC Precursor ion list Mass defect filter Uncariae Ramulus Cum Unicis Indole alkaloid
ISSN号	0021-9673
DOI	10.1016/j.chroma.2018.05.066
文献子类	Article
英文摘要	Comprehensive chemical profiling is of great significance for understanding the therapeutic material basis and quality control of herbal medicines, which is challenging due to its inherent chemical diversity and complexity, as well as wide concentration range. In this study, we introduced an enhanced strategy integrating offline two-dimensional (2D) separation and the step-wise precursor ion list-based raster-mass defect filter (step-wise PIL-based raster-MDF) scan by tandem LTQ-Orbitrap mass spectrometer. A comprehensive analysis of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis (Gou-Teng) was used as an exemplary application. A positively charged reversed phase (PR) x conventional RP LC system in different pH conditions was constructed with the orthogonality of 74%. A theoretical stepwise PIL among 310-950 Da with the step-size of 2 Da was developed to selectively trigger fragmentations and extend the coverage of potential indole alkaloids. Simultaneously, by defining parent mass width (PMW) of the step-wise PIL to +/- 55 mDa, a raster-MDF screening was achieved in the acquisition process. Additionally, subtype classification and structural elucidation were facilitated by a four-step interpretation strategy. As a result, a total of 1227 indole alkaloids were efficiently exposed and characterized from five botanical origins of Gou-Teng, which showed high chemical diversity. A systematic comparison among five species was first performed and only 66 indole alkaloids were common. For method validation, three new alkaloid N-oxides were isolated and unambiguously identified by NMR. The present study provides a novel data-dependent acquisition method with improved target coverage and high selectivity. The integrated strategy is practical to efficiently expose and comprehensively characterize complex components in herbal medicines. (C) 2018 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[81673591]
WOS关键词	DRUG METABOLITE IDENTIFICATION ; DATA MINING TECHNIQUES ; LIQUID-CHROMATOGRAPHY ; DATA-ACQUISITION ; GENUS UNCARIA ; ORBITRAP-MS ; SPECTROMETRY ; DISCOVERY ; RHYNCHOPHYLLA ; FRAGMENTATION
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000437814700012
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279617]
专题	上海中药现代化研究中心
通讯作者	Wu, Wanying; Guo, Dean
作者单位	1.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; 2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Pan, Huiqin,Yao, Changliang,Yang, Wenzhi,et al. An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application[J]. JOURNAL OF CHROMATOGRAPHY A,2018,1563:124-134.
APA	Pan, Huiqin.,Yao, Changliang.,Yang, Wenzhi.,Yao, Shuai.,Huang, Yong.,...&Guo, Dean.(2018).An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application.JOURNAL OF CHROMATOGRAPHY A,1563,124-134.
MLA	Pan, Huiqin,et al."An enhanced strategy integrating offline two-dimensional separation and step-wise precursor ion list-based raster-mass defect filter: Characterization of indole alkaloids in five botanical origins of Uncariae Ramulus Cum Unicis as an exemplary application".JOURNAL OF CHROMATOGRAPHY A 1563(2018):124-134.