An enhanced strategy integrating offline two-dimensional separation with data independent acquisition mode and deconvolution: Characterization of metabolites of Uncaria rhynchophylla in rat plasma as a case

doi:10.1016/j.jchromb.2021.122917

	An enhanced strategy integrating offline two-dimensional separation with data independent acquisition mode and deconvolution: Characterization of metabolites of Uncaria rhynchophylla in rat plasma as a case
	Li, Haojv 1,2; Wei, Wenlong 2; Li, Zhenwei 1,2; Wang, Mengyuan 1,2; Wei, Xuemei 1,2; Cheng, Mengzhen 2; Yao, Changliang 2; Bi, Qirui 2; Zhang, Jianqing 2; Li, Jiayuan 2
刊名	JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
	2021-09-01
卷号	1181 页码:8
关键词	Off-line 2D separation system Metabolites characterization in vivo Data independent acquisition Multi-dimensional deconvolution Uncaria rhynchophylla
ISSN号	1570-0232
DOI	10.1016/j.jchromb.2021.122917
通讯作者	Guo, De-an(daguo@simm.ac.cn)
英文摘要	The importance to clarify the drug metabolites is beyond doubt in view of their potential efficacy and safety. However, due to the complex matrix interference, relatively low content and the co-eluting effect, it is of a great challenge to comprehensively and systematically characterize the metabolites in vivo, especially for the traditional Chinese medicines (TCMs) due to the numerous types of components. In the present study, a comprehensive off-line two-dimensional separation system combining with data independent acquisition (DIA) mode and multi-dimensional data deconvolution method was established for chromatographic separation, data acquisition and data procession of indole alkaloids in rat plasma after intragastrically administrated with the extract of Uncaria rhynchophylla at the dose of 1 g/kg. The orthogonality of the off-line 2D separation system consisting of HILIC for first-dimensional separation and the PRLC for second-dimensional separation was valuated with the "asterisk" equations, and the results showed that off-line 2D separation system had passable orthogonality (A(0) = 53.3%). Furthermore, the DIA mode was applied to capture MS/MS spectra in view of its advantage in acquiring MS data, and an effective multi-dimensional deconvolution method integrating the calculation of chemical formula, the extraction of diagnostic ion, the filter of ring double bond (RDB) and the judgement of neutral loss was established to parse the spectra for the complicated DIA data for comprehensive analysis of metabolites in rat plasma. Ultimately, a total of 127 indole alkaloids were tentatively characterized, and the main metabolic pathways were inferred as demethylation, dehydrogenation, hydroxylation and deglycosylation. The off-line two-dimensional separation system was applied for the comprehensive characterization of metabolites in vivo for the first time. This study suggested a new approach to enable the enrichment, separation and analysis of the low content components in vivo.
资助项目	National Key R&D Program of China[2019YFC1711000] ; National Traditional Chinese Medicine Leading Talents Support Program (2018) ; Qi-Huang Project of National Traditional Chinese Medicine Inheritance and Innovation One Hundred Million Talent Project
WOS关键词	EFFECTIVE PEAK-CAPACITY ; LIQUID-CHROMATOGRAPHY ; NEUROPROTECTIVE ACTIVITIES ; ISORHYNCHOPHYLLINE ; ALKALOIDS ; IDENTIFICATION ; ION ; ISOCORYNOXEINE ; ORTHOGONALITY ; GANGLIOSIDES
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000703594000005
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/297496]
专题	中国科学院上海药物研究所
通讯作者	Guo, De-an
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.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	Li, Haojv,Wei, Wenlong,Li, Zhenwei,et al. An enhanced strategy integrating offline two-dimensional separation with data independent acquisition mode and deconvolution: Characterization of metabolites of Uncaria rhynchophylla in rat plasma as a case[J]. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,2021,1181:8.
APA	Li, Haojv.,Wei, Wenlong.,Li, Zhenwei.,Wang, Mengyuan.,Wei, Xuemei.,...&Guo, De-an.(2021).An enhanced strategy integrating offline two-dimensional separation with data independent acquisition mode and deconvolution: Characterization of metabolites of Uncaria rhynchophylla in rat plasma as a case.JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,1181,8.
MLA	Li, Haojv,et al."An enhanced strategy integrating offline two-dimensional separation with data independent acquisition mode and deconvolution: Characterization of metabolites of Uncaria rhynchophylla in rat plasma as a case".JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES 1181(2021):8.