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dc.contributor.authorVan Stipdonk, Michael J.
dc.contributor.authorKullman, Michael J.
dc.contributor.authorBerden, Giel
dc.contributor.authorOomens, Jos
dc.date.accessioned2012-07-19T20:27:23Z
dc.date.available2012-07-19T20:27:23Z
dc.date.issued2012-07-06
dc.identifier.citationVan Stipdonk, Michael J.; Kullman, Michael J.; Berden, Giel & Jos, Oomens.2012. IRMPD and DFT study of the loss of water from protonated 2-hydroxynicotinic acid. International Journal of Mass Spectrometry, Available online 6 July 2012.en_US
dc.identifier.issn1387-3806
dc.identifier.urihttp://hdl.handle.net/10057/5247
dc.identifier.urihttp://dx.doi.org/10.1016/j.ijms.2012.06.026
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractCollision-induced dissociation (CID) of protonated 2-hydroxynicotinic acid (2-OHNic) generates a dominant product ion through loss of 18 mass units, presumably the elimination of water. Subsequent isolation and storage of this product ion in the gas-phase environment of an ion trap mass spectrometer, without imposed collisional activation, shows that the species undergoes addition reactions to furnish new products that are higher in mass by 18 and 32 units. Density functional theory (DFT) calculations suggest that an acylium ion (i.e. loss of H2O from the acid group) is energetically more favored than is a species generated by elimination of H2O from the hydroxypyridine ring. Formation of the acylium product is confirmed by comparing the infrared multiple photon dissocation (IRMPD) spectrum to theoretical spectra from (DFT) harmonic calculations for several possible isomers. A thorough DFT study of the reaction dynamics suggests that the acylium ion is generated from the global minimum for the protonated precursor along a pathway that involves proton transfer from the hydroxypyridine ring and elimination of –OH from the acid group.en_US
dc.language.isoen_USen_US
dc.publisherElsevieren_US
dc.relation.ispartofseriesInternational Journal of Mass Spectrometry;Available online 6 July 2012
dc.subjectIRMPDen_US
dc.subjectIon structureen_US
dc.subjectDFTen_US
dc.subjectFragmentation mechanismen_US
dc.subjectReaction dynamicsen_US
dc.titleIRMPD and DFT study of the loss of water from protonated 2-hydroxynicotinic aciden_US
dc.typeArticleen_US
dc.description.versionPeer reviewed
dc.rights.holderCopyright © 2012, Elsevier


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