文献类型： 外文期刊
作者： Liu, Yingying;Wang, Xue;Zhang, Danyang;Wang, Chen;Xie, Haijiao;Chen, Hongping;Chai, Yunfeng
作者机构：
关键词： benzoic acid;collision-induced dissociation;decarboxylation;fragmentation;oxygen addition
期刊名称： JOURNAL OF MASS SPECTROMETRY
ISSN： 1076-5174
年卷期： 2024 年 59 卷 1 期
页码：
收录情况： SCIE（2024版） ; ; EI（2024版）
摘要： Decarboxylation is known to be the major fragmentation pathway for the deprotonated carboxylic acids in collision-induced dissociation (CID). However, in the CID mass spectrum of deprotonated benzoic acid (m/z 121) recorded on a Q-orbitrap mass spectrometer, the dominant peak was found to be m/z 93 instead of the anticipated m/z 77. Based on theoretical calculations, 18O-isotope labeling and MS3 experiments, we demonstrated that the fragmentation of benzoate anion begins with decarboxylation, but the initial phenide anion (m/z 77) can react with trace O2 in the mass analyzer to produce phenolate anion (m/z 93) and other oxygen-containing ions. Thus oxygen adducts should be considered when annotating the MS/MS spectra of benzoic acids.
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