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Fragmentation of Deprotonated Diacylhydrazine Derivatives in Electrospray Ionization Tandem Mass Spectrometry: Generation of Acid Anions via Intramolecular Rearrangement

文献类型： 外文期刊

作者： Jiang, Kezhi 1 ; Zhang, Hu 2 ; Wang, Jianmei 2 ; Li, Fei 1 ; Qian, Mingrong 2 ;

作者机构： 1.Hangzhou Normal Univ, Key Lab Organosilicon Chem & Mat Technol, Hangzhou, Zhejiang, Peoples R China

2.Zhejiang Acad Agr Sci, Inst Qual & Stand Agroprod, MOA Key Lab Pesticide Residue Detect, Hangzhou, Zhejiang, Peoples R China

期刊名称：PLOS ONE （ 影响因子：3.24； 五年影响因子：3.788 ）

ISSN： 1932-6203

年卷期： 2013 年 8 卷 5 期

页码：

收录情况： SCI

摘要： The gas-phase fragmentation pathways of deprotonated diacylhydrazine derivatives (R-1(C=O)-N(t-Bu)NH(C=O)R-2, Compounds 1-6) were investigated by the combination of electrospray ionization tandem mass spectrometry (ESI-MS/MS) and theoretical calculations. Upon collisional activation, the deprotonated molecular ions [M - H](-) dissociate in two reaction channels, both of which involve intramolecular rearrangement. The main product ion is confirmed to be an anionic acid species, [R-1-CO2](-), generated through intramolecular rearrangement of [M - H](-) initiated by the nucleophilic attack of the amide O6 on the carbonyl C2 (Path-1). The minor fragment channel (Path-2) involves methylpropene elimination of the precursor ion, followed by a similar nucleophilic displacement reaction to produce another acid anion [ R-2-CO2](-). Density functional theory calculations at the B3LYP/6-31+G(d,p) level indicate that Path-1 is more favorable than Path-2 for dissociation of the deprotonated halofenozide.

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