Utilizing ion mobility and tandem mass spectrometry to evaluate the structure and behaviour of multimeric cyclodextrin complexes

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dc.contributor.authorBerland, Kevin
dc.contributor.authorRenaud, Justin B.
dc.contributor.authorMayer, Paul M.
dc.date.accessioned2016-04-18T20:17:08Z
dc.date.available2016-04-18T20:17:08Z
dc.date.issued2015
dc.identifier.citationCanadian Journal of Chemistry 93(12)
dc.identifier.issn0008-4042
dc.identifier.urihttp://hdl.handle.net/10393/34531
dc.description.abstractCharacterizing noncovalent complexes of molecular dimers and higher complexes using tandem mass spectrometry (MS/MS) can be hindered due to spectral overlap in both the MS and the MS/MS. We investigated the structures and dissociation energetics of multimeric β-cyclodextrin (β-CD) complexes alone or with substrates using combinations of ion mobility spectrometry (IMS), MS/MS, and Rice–Ramsperger–Kassel–Marcus (RRKM) unimolecular rate modelling. The doubly charged β-CD dimers ([(β-CD)2 – 2H+]2−) dissociate to two [β-CD – H+]− ions with the same m/z. IMS was used to separate source generated [(β-CD)2 – 2H+]2− from [β-CD – H+]− and the extent of [(β-CD)2 – 2H+]2− dissociation versus collision energy was determined by modelling changes in the ion’s isotopic profile. The RRKM derived critical energy (E0) for dissociation of [(β-CD)2 – H+]− and [(β-CD)2 – 2H+]2− were 1.85 ± 0.11 eV and 1.79 ± 0.09 eV, respectively, corresponding to a slight decrease in complex stability due to increased charge–charge repulsion in the dianion. This approach was extended to include dimeric complexes complexed to 4,4′-(propane-1,3-diyl) dibenzoic acid (PDDA) and ibuprofen (Ibu).
dc.language.isoen
dc.subjectcyclodextrin
dc.subjection mobility
dc.subjectRice–Ramsperger–Kassel–Marcus (RRKM)
dc.subjection dissociation
dc.subjectinclusion complex
dc.subjecttandem mass spectrometry
dc.titleUtilizing ion mobility and tandem mass spectrometry to evaluate the structure and behaviour of multimeric cyclodextrin complexes
dc.typeArticle
dc.identifier.doi10.1139/cjc-2014-0419
CollectionChimie et sciences biomoléculaires // Chemistry and Biomolecular Sciences

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