Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography

doi:10.1016/j.chroma.2018.08.026

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 上海中药现代化研究中心

	Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography
	Shi, Xiaojian; Yang, Wenzhi; Huang, Yong; Hou, Jinjun; Qiu, Shi; Yao, Changliang; Feng, Zijin; Wei, Wenlong; Wu, Wanying; Guo, Dean
刊名	JOURNAL OF CHROMATOGRAPHY A
	2018-10-12
卷号	1571 页码:213-222
关键词	In-source collision-induced dissociation Mass tag Linear ion-trap/Orbitrap Mass spectrometry Panax Malonylginsenoside Untargeted profiling
ISSN号	0021-9673
DOI	10.1016/j.chroma.2018.08.026
文献子类	Article
英文摘要	Specific analytical approaches that enable untargeted profiling of modified metabolites are in great need. An untargeted profiling strategy, by integrating in-source collision-induced dissociation (ISCID)-MS1, mass tag-MS2, and neutral loss scan-MS3, is established on a linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography. This strategy is applied to screen malonylgin-senosides from three reputable Panax species (P. ginseng, P. quinquefolius, and P. notoginseng). In light of the preferred neutral elimination of CO2 and entire malonyl substituent (C-3 H2O3) in the negative electrospray ionization mode, a pseudo-neutral loss scan (PNL) method was established by applying ISCID energy 40 V in MS1, mass tag 43.9898 Da oriented CID-MS2 at normalized collision energy (NCE) 30%, and neutral loss 43.9898 Da-triggered high-energy C-trap dissociation-MS3 at NCE 70%. The PNL approach achieved a high coverage of targeted malonylginsenosides but introduced less false positives. It displayed comparable performance to a precursor ions list-driven targeted approach we have reported in the profiling and characterization of malonylginsenosides, but could avoid complex data processing. Totally 178 malonylginsenosides were characterized from the roots, leaves, and flower buds of P. ginseng, P. quinquefolius, and P. notoginseng, and most of them possess potentially new structures. The compositions of malonylginsenosides identified from these three Panax species are similar, and only malonylginsenoside Rb2 and some minor may have potential chemotaxonomic significance. In conclusion, we provide a potent analytical strategy for the direct and efficient screening of modified metabolites, which may have broad applications in the fields of metabolomics, drug metabolism, and natural product research. (C) 2018 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[81503240]
WOS关键词	OF-FLIGHT MSE ; PANAX-GINSENG ; MALONYL-GINSENOSIDES ; FLOWER BUDS ; TARGETED IDENTIFICATION ; COLUMN CHROMATOGRAPHY ; METABOLOMICS APPROACH ; CARTHAMUS-TINCTORIUS ; EFFICIENT DISCOVERY ; NATURAL COMPOUNDS
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000446284600022
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279533]
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	Chinese Acad Sci, Shanghai Res Ctr Modernizat Tradit Chinese Med, Shanghai Inst Mat Med, Natl Engn Lab TCM Standardizat Technol, Haike Rd 501, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Shi, Xiaojian,Yang, Wenzhi,Huang, Yong,et al. Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography[J]. JOURNAL OF CHROMATOGRAPHY A,2018,1571:213-222.
APA	Shi, Xiaojian.,Yang, Wenzhi.,Huang, Yong.,Hou, Jinjun.,Qiu, Shi.,...&Guo, Dean.(2018).Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography.JOURNAL OF CHROMATOGRAPHY A,1571,213-222.
MLA	Shi, Xiaojian,et al."Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography".JOURNAL OF CHROMATOGRAPHY A 1571(2018):213-222.