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Mass defect filtering-oriented classification and precursor ions list-triggered high-resolution mass spectrometry analysis for the discovery of indole alkaloids from Uncaria sinensis

文献类型：期刊论文

作者Pan, Huiqin1,2; Yang, Wenzhi1; Yao, Changliang1,2; Shen, Yao1; Zhang, Yibei1; Shi, Xiaojian1; Yao, Shuai1; Wu, Wanying1; Guo, Dean1
刊名JOURNAL OF CHROMATOGRAPHY A
出版日期2017-09-22
卷号1516页码:102-113
关键词Dereplication Mass defect filtering Precursor ions list Uncaria sinensis Indole alkaloid
ISSN号0021-9673
DOI10.1016/j.chroma.2017.08.035
文献子类Article
英文摘要Discovery of new natural compounds is becoming increasingly challenging because of the interference from those known and abundant components. The aim of this study is to report a dereplication strategy, by integrating mass defect filtering (MDF)-oriented novelty classification and precursor ions list (PIL)-triggered high-resolution mass spectrometry analysis, and to validate it by discovering new indole alkaloids from the medicinal herb Uncaria sinensis. Rapid chromatographic separation was achieved on a Kinetex (R) EVO C18 column (<16 min). An in-house MDF algorithm, developed based on the informed phytochemistry information and molecular design, could more exactly screen the target alkaloids and divide them into three novelty levels: Known (MN), Unknown-but-Predicted (UP), and Unexpected (UN). A hybrid data acquisition method, namely PIL-triggered collision-induced dissociation-MS2 and high-energy C-trap dissociation-MS3 with dynamic exclusion on a linear ion trap/Orbitrap mass spectrometer, facilitated the acquisition of diverse product ions sufficient for the structural elucidation of both indole alkaloids and the N-oxides. Ultimately, 158 potentially new alkaloids, including 10 UP and 108 UN, were rapidly characterized from the stem, leaf, and flower of U. sinensis. Two new alkaloid compounds thereof were successfully isolated and identified by 1D and 2D NMR analyses. The varied ring E and novel alkaloid-acylquinic acid conjugates were first reported from the whole Uncaria genus. Conclusively, it is a practical chemical dereplication strategy that can enhance the efficiency and has the potential to be a routine approach for the discovery of new natural compounds. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词OXINDOLE ALKALOIDS ; PANAX-GINSENG ; DIODE-ARRAY ; CHROMATOGRAPHY ; RHYNCHOPHYLLA ; STRATEGY ; IDENTIFICATION ; CONSTITUENTS ; GINSENOSIDES ; NOTOGINSENG
资助项目National Natural Science Foundation of China[81503240] ; National Natural Science Foundation of China[81673591]
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
语种英语
WOS记录号WOS:000411542600011
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.183/handle/2S10ELR8/272478]  
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, Shanghai Res Ctr Modernizat Tradit Chinese Med, Natl Engn Lab TCM Standardizat Technol, 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,Yang, Wenzhi,Yao, Changliang,et al. Mass defect filtering-oriented classification and precursor ions list-triggered high-resolution mass spectrometry analysis for the discovery of indole alkaloids from Uncaria sinensis[J]. JOURNAL OF CHROMATOGRAPHY A,2017,1516:102-113.
APA Pan, Huiqin.,Yang, Wenzhi.,Yao, Changliang.,Shen, Yao.,Zhang, Yibei.,...&Guo, Dean.(2017).Mass defect filtering-oriented classification and precursor ions list-triggered high-resolution mass spectrometry analysis for the discovery of indole alkaloids from Uncaria sinensis.JOURNAL OF CHROMATOGRAPHY A,1516,102-113.
MLA Pan, Huiqin,et al."Mass defect filtering-oriented classification and precursor ions list-triggered high-resolution mass spectrometry analysis for the discovery of indole alkaloids from Uncaria sinensis".JOURNAL OF CHROMATOGRAPHY A 1516(2017):102-113.

入库方式： OAI收割

来源：上海药物研究所

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