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首页> 外文期刊>Journal of mass spectrometry: JMS >Structural Elucidation of -Lactam Diastereoisomers through Ion Mobility Mass Spectrometry Studies and Theoretical Calculations
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Structural Elucidation of -Lactam Diastereoisomers through Ion Mobility Mass Spectrometry Studies and Theoretical Calculations

机译：离子淌度质谱研究和理论计算对-内酰胺非对映异构体进行结构解析

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摘要

The ion mobility combined with mass spectrometry and theoretical calculations were used to characterize and separate six diastereoisomeric -lactams. The influence of traveling wave height and wave velocity, size of the alkali metal ion (Li+, Na+ and K+) and drift gases with varying masses and polarizabilities (N-2 and CO2) on separation efficacy was additionally examined. The best separation of diastereoisomers of -lactams was observed for adducts with Na+ and Li+ ions, whereas other parameters had little impact on separation process. The isomeric -lactams were characterized by both experimental and theoretical collision cross sections. The theoretically calculated values of collision cross sections obtained from extensive molecular dynamics and density functional theory calculations for model structures agreed well with those established experimentally. The relationship between separation efficacy and the configuration at the carbon atoms C5 and C6 of -lactam ring was defined. Copyright (c) 2016 John Wiley & Sons, Ltd.
机译：离子迁移率结合质谱和理论计算用于表征和分离六种非对映异构体-内酰胺。此外，还研究了行波高度和波速，碱金属离子的大小（Li +，Na +和K +）以及质量和极化率（N-2和CO2）不同的漂移气体对分离效果的影响。对于Na +和Li +离子的加合物，β-内酰胺类非对映异构体的分离效果最佳，而其他参数对分离过程的影响很小。异构体-内酰胺的特征在于实验和理论碰撞截面。从广泛的分子动力学和模型模型结构的密度泛函理论计算中得出的碰撞截面的理论计算值与实验确定的结果相吻合。确定了分离效率与-内酰胺环的碳原子C5和C6处的构型之间的关系。版权所有（c）2016 John Wiley＆Sons，Ltd.

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