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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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dc.contributor.authorLiu, Chang
dc.contributor.authorLe Blanc, J. C. Yves
dc.contributor.authorShields, Jefry
dc.contributor.authorJaniszewski, John S.
dc.contributor.authorIeritano, Christian
dc.contributor.authorYe, Gene F.
dc.contributor.authorHawes, Gillian F.
dc.contributor.authorHopkins, W. Scott
dc.contributor.authorCampbell, J. Larry
dc.date.accessioned2020-10-26T21:59:22Z
dc.date.available2020-10-26T21:59:22Z
dc.date.issued2015
dc.description.abstractUnderstanding 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.en
dc.description.sponsorshipWe gratefully acknowledge high performance computing support from the SHARCNET consortium of Compute Canada. We are also grateful to Professor Terry McMahon (University of Waterloo) and Drs. Bradley Schneider and Tom Covey (AB SCIEX) for helpful conversations. We thank the Natural Sciences and Engineering Research Council of Canada (NSERC) for financial support through the ENGAGE grant (EGP #449354- 13) and ENGAGE Plus grant (EGP #463974-14).en
dc.identifier.urihttps://doi.org/10.1039/C5AN00842E
dc.identifier.urihttp://hdl.handle.net/10012/16472
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.subjectdifferential mobility spectrometryen
dc.titleUsing differential mobility spectrometry to measure ion solvation: An examination of the roles of solvents and ionic structures in separating quinoline-based drugsen
dc.typeArticleen
dcterms.bibliographicCitationAnalyst, 2015,140, 6897-6903en
uws.contributor.affiliation1Faculty of Scienceen
uws.contributor.affiliation2Chemistryen
uws.peerReviewStatusRevieweden
uws.scholarLevelFacultyen
uws.scholarLevelGraduateen
uws.scholarLevelPost-Doctorateen
uws.typeOfResourceTexten

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