2023
DOI: 10.1021/jasms.2c00297
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Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid

Abstract: A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of t… Show more

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