Using differential mobility spectrometry to measure ion solvation: An examination of the roles of solvents and ionic structures in separating quinoline-based drugs
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Date
2015
Authors
Liu, Chang
Le Blanc, J. C. Yves
Shields, Jefry
Janiszewski, John S.
Ieritano, Christian
Ye, Gene F.
Hawes, Gillian F.
Hopkins, W. Scott
Campbell, J. Larry
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Journal Title
Journal ISSN
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Publisher
Royal Society of Chemistry
Abstract
Understanding the mechanisms and energetics of ion solvation is critical in many scientific areas. Here, we present a methodlogy for studying ion solvation using differential mobility spectrometry (DMS) coupled to mass spectrometry. While in the DMS cell, ions experience electric fields established by a high frequency asymmetric waveform in the presence of a desired pressure of water vapor. By observing how a specific ion's behavior changes between the high- and low-field parts of the waveform, we gain knowledge about the aqueous microsolvation of that ion. In this study, we applied DMS to investigate the aqueous microsolvation of protonated quinoline-based drug candidates. Owing to their low binding energies with water, the clustering propensity of 8-substituted quinolinium ions was less than that of the 6- or 7-substituted analogues. We attribute these differences to the steric hinderance presented by subtituents in the 8-position. In addition, these experimental DMS results were complemented by extensive computational studies that determined cluster structures and relative thermodynamic stabilities.
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Keywords
differential mobility spectrometry