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学科主题: 药学
题名:
Study on the Fragmentation Pathway of the Aconitine-Type Alkaloids under Electrospray Ionization Tandem Mass Spectrometry Utilizing Quantum Chemistry
作者: 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
发表日期: 2013-06-01
DOI: 10.1007/s12247-013-9148-z
卷: 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
所属项目编号: 30901959 ; 81102807
项目资助者: National Natural Science Foundation of China
WOS记录号: WOS:000319078800003
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/55124
Appears in Collections:北京大学药学院_化学生物学系_期刊论文

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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

Recommended Citation:
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.
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