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学科主题: 药学
题名:
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
作者: 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
发表日期: 2014-02-15
DOI: 10.1016/j.jchromb.2013.12.022
卷: 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
所属项目编号: 2012CB518606 ; 2011ZX09201-201-28
项目资助者: National Key Basic Research Program of China (973 Program) ; National Great Scientific and Technological Project of China
WOS记录号: WOS:000331674400016
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/63307
Appears in Collections:北京大学药学院_期刊论文

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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

Recommended Citation:
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.
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