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

页码：397 / 401

页数：5

共 2 条

[1] Are benzoylium and nitrilium ions produced from substituted 2-arene-2-oxazolines during mass spectrometry? A study based on density functional theory calculations, quantum theory of atoms in molecules, and electrospray ionization tandem mass spectrometry
Borges, Leticia da Silva
Carvalho Batista, Joao Henrique
Bozzini, Leandro
Lourenco Jr, Celso Donizete
Lopes, Norberto Peporine
Clososki, Giuliano Cesar
Vessecchi, Ricardo
RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 2023, 37 (04)
[2] Rationalizing the formation of quasi-molecular anions due to tautomerization of chloroquine-cinnamide hybrid molecule during analysis by electrospray ionization (ESI)-mass spectrometry (MS) and through density functional theory (DFT) calculations
Kabanda, Mwadham Mwombeki
Nemudzivhadi, Anza Imanuel
Bvumbi, Mpelegeng Victoria
Madala, Ntakadzeni Edwin
JOURNAL OF MOLECULAR STRUCTURE, 2023, 1291

← 1 →