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

Cris Lapthorn, Trevor J. Dines, Babur Z. Chowdhry, George L. Perkins, Frank S. Pullen

    Research output: Contribution to journalArticle

    32 Citations (Scopus)

    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.
    Original languageEnglish
    Pages (from-to)2399-2410
    Number of pages12
    JournalRapid Communications in Mass Spectrometry
    Volume27
    Issue number21
    Early online date1 Oct 2013
    DOIs
    Publication statusPublished - 15 Nov 2013

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