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Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?

Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:10.1002/rcm.6700)

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Abstract

Ion mobility spectrometry-mass spectrometry (IMS-MS) offers an opportunity to combine measurements and/or calculations of the collision cross-sections and subsequent mass spectra with computational modelling in order to derive the three-dimensional structure of ions. IMS-MS has previously been reported to separate two components for the compound norfloxacin, explained by protonation on two different sites, enabling the separation of protonated isomers (protomers) using ion mobility with distinguishable tandem mass spectrometric (MS/MS) data. This study reveals further insights into the specific example of norfloxacin and wider implications for ion mobility mass spectrometry.

Item Type: Article
Additional Information: This is the peer reviewed version of the following article: Lapthorn, C., Dines, T. J., Chowdhry, B. Z., Perkins, G. L. and Pullen, F. S. (2013), Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?. Rapid Commun. Mass Spectrom., 27: 2399–2410. doi: 10.1002/rcm.6700 which has been published in final form at http://dx.doi.org/10.1002/rcm.6700. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for self-archiving.
Uncontrolled Keywords: ion mobility, mass spectrometry
Subjects: Q Science > QD Chemistry
Pre-2014 Departments: School of Science
Last Modified: 14 Oct 2016 09:25
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/10396

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