N-烷基酰胺类化合物电喷雾质谱裂解机制的研究

发布时间：2018-02-24 01:39

本文关键词： N-烷基酰胺类成分电喷雾串联质谱(ESI-MSn) 裂解途径量子计算化学　出处：《质谱学报》2017年01期 　论文类型：期刊论文

【摘要】：为阐明维吾尔族药阿纳其根中N-烷基酰胺类成分的质谱裂解机制,采用电喷雾离子源(ESI)正离子模式进行多级碎片解析,对阿纳其根中分离得到5种N-烷基酰胺类成分:十-2E,4E-二烯酸-异丁基胺,十一-2E,4E-二烯-8,10二炔酸-苯乙胺,十-2E,4E-二烯酸-4-羟基苯乙胺,十二-2E,4E-二烯酸-4-羟基苯乙胺和十四-2E,4E-二烯酸-4-羟基苯乙胺,应用密度泛函(DFT)法比较不同裂解方式的优化结构,并分析其可能的质谱裂解机制。结果表明,在正离子模式下,5种N-烷基酰胺类成分均易形成[M+H]+准分子离子,并进一步发生N-位的α裂解,丢失酰胺结构中胺部分、羰基以及水等而形成碎片离子。该类化合物的裂解规律可为N-烷基酰胺类化合物的结构鉴定和定量分析奠定理论基础。
[Abstract]:In order to elucidate the decomposition mechanism of N-alkyl amides in the Uygur drug Anaqilen by mass spectrometry, the electrospray ion source (ESI) positive ion model was used to analyze the multistage fragments. Five kinds of N-alkyl amides were isolated from p-anachiline: 10-2E4E- dienoic acid-isobutylamine, 11-2E- 4E- diene-8-dialkylic acid-phenylethylamine, deca-2E _ 4E-dienoic acid -4-hydroxyphenylethylamine, The optimized structures of different cracking methods were compared by means of density functional analysis (DFT) method, and the possible mechanism of mass spectroscopic cracking was analyzed by means of the density functional analysis (DFT) method, which was used to compare the optimum structures of 12 -2E- 4E- dienoic acid -4- hydroxyphenylethylamine and 14-2E- 4E- dienoic acid-4- hydroxyphenylethylamine. In the positive ion mode, five N-alkyl amides are easy to form [M H] excimer ions, and the N-site 伪 -cleavage occurs and the amine part of the amide structure is lost. The fragmentation law of these compounds can lay a theoretical foundation for the structural identification and quantitative analysis of N-alkyl amides.
【作者单位】：北京中医药大学;
【基金】：新疆自然科学基金项目(201318101-5)资助
【分类号】：R29;O657.63

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