Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses.

Autor: Maleki H; C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, 26506, USA., Karanji AK; C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, 26506, USA., Majuta S; C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, 26506, USA., Maurer MM; C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, 26506, USA., Valentine SJ; C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, WV, 26506, USA. stephen.valentine@mail.wvu.edu.
Jazyk: angličtina
Zdroj: Journal of the American Society for Mass Spectrometry [J Am Soc Mass Spectrom] 2018 Feb; Vol. 29 (2), pp. 230-241. Date of Electronic Publication: 2017 Sep 27.
DOI: 10.1007/s13361-017-1798-5
Abstrakt: Ion mobility spectrometry-mass spectrometry (IMS-MS) in combination with gas-phase hydrogen/deuterium exchange (HDX) and collision-induced dissociation (CID) is evaluated as an analytical method for small-molecule standard and mixture characterization. Experiments show that compound ions exhibit unique HDX reactivities that can be used to distinguish different species. Additionally, it is shown that gas-phase HDX kinetics can be exploited to provide even further distinguishing capabilities by using different partial pressures of reagent gas. The relative HDX reactivity of a wide variety of molecules is discussed in light of the various molecular structures. Additionally, hydrogen accessibility scoring (HAS) and HDX kinetics modeling of candidate (in silico) ion structures is utilized to estimate the relative ion conformer populations giving rise to specific HDX behavior. These data interpretation methods are discussed with a focus on developing predictive tools for HDX behavior. Finally, an example is provided in which ion mobility information is supplemented with HDX reactivity data to aid identification efforts of compounds in a metabolite extract. Graphical Abstract ᅟ.
Databáze: MEDLINE
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