A Density Functional Theory Study on the McLafferty-type Rearrangement in even electron ions under Electrospray Ionization (ESI) Conditions

被引：1
|
作者：
Ouyang, Yongzhong [1 ]
Xiao, Saijin [1 ]
Zhang, Xinglei [1 ]
Jia, Bin [1 ]
Chen, Huanwen [1 ]
机构：
[1] E China Inst Technol, Jiangxi Key Lab Mass Spectrometry & Instrumentat, Dept Appl Chem, Nanchang, Jiangxi, Peoples R China
来源：
MECHANICAL PROPERTIES OF MATERIALS AND INFORMATION TECHNOLOGY | 2012年 / 340卷
关键词：
McLafferty-type rearrangement; density functional theory (DFT); even ions; Electrospray ionization(ESI); INTRAMOLECULAR HYDROGEN-TRANSFER; GAS-PHASE BASICITIES; MASS-SPECTROMETRY; SPECTRA; MOLECULES;
D O I：
10.4028/www.scientific.net/AMR.340.397
中图分类号：
TH [机械、仪表工业];
学科分类号：
0802 ;
摘要：
To further verify the possibility of the McLafferty-type rearrangement in even ions formed in electrospray ionization (ESI) conditions, the formation of m/z 173 ions in the dissociation of protonated belactosin precursor (m/z 215) has been investigated by density functional theory (DFT) at the B3LYP/6-31+G (d, p) level. The theoretical calculations show that the formation of m/z 173 ions can be explained by the McLafferty-type rearrangements, which further demonstrates that the McLafferty-type rearrangement occurring in even ions under ESI is possible. This will be very useful for structural analysis in even ions.
引用
收藏
页码：397 / 401
页数：5
相关论文
共 50 条
12345