在电喷雾电离质谱法下,钠如何影响三氯蔗糖的行为

IF 1.1 Q4 CHEMISTRY, ANALYTICAL Brazilian Journal of Analytical Chemistry Pub Date : 2022-03-07 DOI:10.30744/brjac.2179-3425.tn-99-2021
Paulo Sales, K. de Souza, A. Bezerra, S. Ojala, S. D. de Oliveira, Pierre Alexandre dos Santos, M. Bara
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引用次数: 0

摘要

目前,电喷雾电离法在质谱分析中检测三氯蔗糖钠加合物是一种常用的分析方法,但其较高的化学稳定性尚不完全清楚。在这项工作中,我们使用量子化学计算和质谱数据来理解为什么磺化三氯蔗糖在质谱条件下呈现这种行为。利用不同的基组对钠离子的位能和位置进行了评价,以了解钠离子在三氯蔗糖性质中的重要性。在质谱条件下,量子化学计算显示出更高的可靠性来解释三氯蔗糖钠加合物的行为,特别是当它的分子几何形状和势能被评估时。
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How Sodiation Influences the Sucralose Behavior under Electrospray Ionization Mass Spectrometry
Nowadays, the detection of sucralose sodium adduct under electrospray ionization in mass spectrometry analysis is a common analysis method, but its high chemical stability is not fully understood. In this work, we use quantum chemistry calculations and mass spectrometry data to understand why sodiated sucralose presents this behavior in mass spectrometry conditions. The potential energy and the position of sodium ions were evaluated using different basis sets in order to comprehend the importance of sodiation in sucralose properties. Quantum-chemical calculations show higher reliability to explain the behavior of sucralose sodium adduct under mass spectrometry conditions, especially when its molecular geometry and potential energies are evaluated.
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CiteScore
1.60
自引率
14.30%
发文量
46
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