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Identification of metabolites of deoxyschizandrin in rats by UPLC-Q-TOF-MS/MS based on multiple mass defect filter data acquisition and multiple data processing techniques
Liu, Minyan1,2; Zhao, Shaohua2; Wang, Zongquan2; Wang, Yufeng2; Liu, Ting3; Li, Song2; Wang, Cuicui2; Wang, Hongtao2; Tu, Pengfei1
关键词Deoxyschizandrin Metabolites UPLC-Q-TOF-MS/MS Identification Multiple mass defect filter Multiple data processing
刊名JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
2014-02-15
DOI10.1016/j.jchromb.2013.12.022
949页:115-126
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Biochemical Research Methods ; Chemistry, Analytical
研究领域[WOS]Biochemistry & Molecular Biology ; Chemistry
关键词[WOS]SCHISANDRA-SPHENANTHERA ; URINARY METABOLITES ; SPECTROMETRY ; LIGNANS ; PLASMA ; MS ; CHINENSIS ; PROFILES ; EXTRACT
英文摘要

Deoxyschizandrin is an active lignin ingredient originating from Schisandra chinensis (Turcz.) Bail! or Schisandrae Sphenantherae Fructus. In the present study, a novel and efficient strategy was developed for the in vivo screening and identification of deoxyschizandrin metabolites using ultra high performance liquid chromatography combined with triple TOF mass spectrometry (UPLC-TOF/MS/MS). This strategy was characterized by the following: a novel and unique multiple mass defect filter (MMDF) combined with an on-line data acquisition method that is dependent on dynamic background subtraction (DBS) was developed to trace all of the probable metabolites of deoxyschizandrin. The MMDF and DBS methods could trigger an IDA scan for the low-level metabolites that are masked by background noise and endogenous components. A combination of data processing methods including extracted ion chromatography (XIC), mass defect filtering (MDF), product ion filtering (PIF) and neutral loss filtering (NLF) were employed to identify the metabolites of deoxyschizandrin. Next, the structures of the metabolites were elucidated based on an accurate mass measurement, the fragmentation patterns of the parent drug and relevant drug bio-transformation knowledge. Finally, an important parameter Clog P was used to estimate the retention time of isomers. Based on the proposed strategy, 51 metabolites (including 49 phase I and 2 phase II metabolites) were identified in rats after the oral administration of deoxyschizandrin. Among these metabolites, 41 metabolites were characterized in the rat urine, and 28 metabolites were identified in the rat bile. The results indicated that oxidization was the main metabolic pathway and that the methoxy group and the biphenyl cyclooctene were the metabolic sites. Conjugation with sulfate and cysteine groups produced two phase-II metabolites. This study firstly reported the description of deoxyschizandrin metabolism in vivo. This study provided a practical strategy for rapidly screening and identifying metabolites, and this methodology can be widely applied for the structural characterization of the metabolites of other compounds. (C) 2013 Elsevier B.V. All rights reserved.

语种英语
WOS记录号WOS:000331674400016
项目编号2012CB518606 ; 2011ZX09201-201-28
资助机构National Key Basic Research Program of China (973 Program) ; National Great Scientific and Technological Project of China
引用统计
被引频次:45[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/63307
专题北京大学药学院
北京大学药学院_天然药物学系
作者单位1.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
2.Shijiazhuang Yiling Pharmaceut Co Ltd, Shijiazhuang 050035, Peoples R China
3.Shanghai AB Sciex Analyt Instrument Trading Co Lt, Shanghai, Peoples R China
推荐引用方式
GB/T 7714
Liu, Minyan,Zhao, Shaohua,Wang, Zongquan,et al. Identification of metabolites of deoxyschizandrin in rats by UPLC-Q-TOF-MS/MS based on multiple mass defect filter data acquisition and multiple data processing techniques[J]. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,2014,949:115-126.
APA Liu, Minyan.,Zhao, Shaohua.,Wang, Zongquan.,Wang, Yufeng.,Liu, Ting.,...&Tu, Pengfei.(2014).Identification of metabolites of deoxyschizandrin in rats by UPLC-Q-TOF-MS/MS based on multiple mass defect filter data acquisition and multiple data processing techniques.JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,949,115-126.
MLA Liu, Minyan,et al."Identification of metabolites of deoxyschizandrin in rats by UPLC-Q-TOF-MS/MS based on multiple mass defect filter data acquisition and multiple data processing techniques".JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES 949(2014):115-126.
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