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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electrospray ionization ion mobility spectrometry of carboxylate anions: Ion mobilities and a mass-mobility correlation
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Electrospray ionization ion mobility spectrometry of carboxylate anions: Ion mobilities and a mass-mobility correlation

机译：羧酸根阴离子的电喷雾电离离子迁移谱：离子迁移率与质量迁移率的关系

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摘要

A number of carboxylate anions spanning a mass range of 87-253 amu (pyruvate, oxalate, malonate, maleate, succinate, malate, tartarate, glutarate, adipate, phthalate, citrate, gluconate, 1,2,4-benzenetricarboxylate, and 1,2,4,5-benzenetetracarboxylate) were investigated using electrospray ionization ion mobility spectrometry. Measured ion mobilities demonstrated a high correlation between mass and mobility in both N-2 and CO2 drift gases. Such a strong mass-mobility correlation among structurally dissimilar ions suggests that the carboxylate functional group that these ions have in common is the source of the correlation. Computational analysis was performed to determine the most stable conformation of the studied carboxylate anions in the gas phase under the current experimental conditions. This analysis indicated that the most stable conformations for multicarboxylate anions included intramolecular hydrogen-bonded ring structures formed between the carboxylate group and the neutral carboxyl group. The carboxylate anions that form ring confirmations generally show higher ion mobility values than those that form extended conformations. This is the first observation of intramolecular hydrogen-bonded ring conformation of carboxylate anions in the gas phase at atmospheric pressure.
机译：质量范围为87-253 amu的许多羧酸根阴离子（丙酮酸，草酸，丙二酸，马来酸，琥珀酸，苹果酸，酒石酸，戊二酸，己二酸，邻苯二甲酸，柠檬酸，葡萄糖酸，1,2,4-苯三羧酸根和1，使用电喷雾电离离子迁移谱法研究了2,4,5-苯四甲酸）。在N-2和CO2漂移气体中，测得的离子迁移率表明质量和迁移率之间具有高度相关性。在结构上不同的离子之间如此强的质量迁移率相关性表明，这些离子共有的羧酸官能团是相关性的来源。进行了计算分析，以确定在当前实验条件下气相中所研究的羧酸根阴离子的最稳定构象。该分析表明，多羧酸根阴离子的最稳定构象包括在羧酸根和中性羧基之间形成的分子内氢键合的环结构。形成环确认的羧酸根阴离子通常显示出比形成扩展构象的更高的离子迁移率值。这是在大气压下气相中羧酸根阴离子分子内氢键合环构象的首次观察。

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