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Study on the Fragmentation Pathway of the Aconitine-Type Alkaloids under Electrospray Ionization Tandem Mass Spectrometry Utilizing Quantum Chemistry
Chen, Xin1; Tan, Peng2; He, Ruirui3; Liu, Yong-gang2
关键词Aconitine-type Alkaloids Esi Mass Spectrometry Quantum Chemistry
刊名JOURNAL OF PHARMACEUTICAL INNOVATION
2013-06-01
DOI10.1007/s12247-013-9148-z
8期:2页:83-89
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Pharmacology & Pharmacy
研究领域[WOS]Pharmacology & Pharmacy
关键词[WOS]IDENTIFICATION ; MS
英文摘要

With the aim of developing a rapid and sensitive method for the relative molecular mass and the fragmentation pathway of target compounds without complicated experiments, we combined mass spectrometry (MS) with quantum chemistry to analyze protonated molecules and fragmentation pathway of target compounds.

In this study, aconitine, mesaconitine, hypaconitine, benzoylaconine, benzoylmesaconine, and benzoylhypaconine were investigated by electrospray ionization multi-stage mass spectrometry, and the lost sequence of four CH3OH molecules was studied using quantum chemistry.

The results showed that the typical neutral losses correspond to the molecules CO, CH3OH, H2O, -C6H5CO, and -CH3, and so the lost sequence of four methoxyl groups and the structures of more fragmentation ions were identified for the first time.

The study demonstrated that the method of MS coupled with quantum chemistry can be used to estimate the fragmentation pathway of compounds quickly and conveniently.

语种英语
WOS记录号WOS:000319078800003
项目编号30901959 ; 81102807
资助机构National Natural Science Foundation of China
引用统计
被引频次:1[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/400002259/55124
专题北京大学药学院_化学生物学系
作者单位1.Peking Univ, Dept Pharmaceut Anal, Sch Pharmaceut Sci, Beijing 100191, Peoples R China
2.Beijing Univ Chinese Med, Beijing 100102, Peoples R China
3.Peking Univ, Inst Clin Pharmacol, Beijing 100191, Peoples R China
推荐引用方式
GB/T 7714
Chen, Xin,Tan, Peng,He, Ruirui,et al. Study on the Fragmentation Pathway of the Aconitine-Type Alkaloids under Electrospray Ionization Tandem Mass Spectrometry Utilizing Quantum Chemistry[J]. JOURNAL OF PHARMACEUTICAL INNOVATION,2013,8(2):83-89.
APA Chen, Xin,Tan, Peng,He, Ruirui,&Liu, Yong-gang.(2013).Study on the Fragmentation Pathway of the Aconitine-Type Alkaloids under Electrospray Ionization Tandem Mass Spectrometry Utilizing Quantum Chemistry.JOURNAL OF PHARMACEUTICAL INNOVATION,8(2),83-89.
MLA Chen, Xin,et al."Study on the Fragmentation Pathway of the Aconitine-Type Alkaloids under Electrospray Ionization Tandem Mass Spectrometry Utilizing Quantum Chemistry".JOURNAL OF PHARMACEUTICAL INNOVATION 8.2(2013):83-89.
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