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

Abstract

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. .

Authors:
; ; ; ;  [1]
  1. West Virginia University, C. Eugene Bennett Department of Chemistry (United States)
Publication Date:
OSTI Identifier:
22776789
Resource Type:
Journal Article
Journal Name:
Journal of the American Society for Mass Spectrometry
Additional Journal Information:
Journal Volume: 29; Journal Issue: 2; Conference: 32. Asilomar conference on novel instrumentation in MS and ion mobility, Pacific Grove, CA (United States), 14-18 Oct 2016; Other Information: Copyright (c) 2018 American Society for Mass Spectrometry; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1044-0305
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; DEUTERIUM; DISSOCIATION; HYDROGEN; ION MOBILITY; MASS SPECTROSCOPY; MOLECULAR STRUCTURE; PARTIAL PRESSURE; SIMULATION; TOOLS

Citation Formats

Maleki, Hossein, Karanji, Ahmad K., Majuta, Sandra, Maurer, Megan M., and Valentine, Stephen J., E-mail: stephen.valentine@mail.wvu.edu. Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses. United States: N. p., 2018. Web. doi:10.1007/S13361-017-1798-5.
Maleki, Hossein, Karanji, Ahmad K., Majuta, Sandra, Maurer, Megan M., & Valentine, Stephen J., E-mail: stephen.valentine@mail.wvu.edu. Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses. United States. doi:10.1007/S13361-017-1798-5.
Maleki, Hossein, Karanji, Ahmad K., Majuta, Sandra, Maurer, Megan M., and Valentine, Stephen J., E-mail: stephen.valentine@mail.wvu.edu. Thu . "Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses". United States. doi:10.1007/S13361-017-1798-5.
@article{osti_22776789,
title = {Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses},
author = {Maleki, Hossein and Karanji, Ahmad K. and Majuta, Sandra and Maurer, Megan M. and Valentine, Stephen J., E-mail: stephen.valentine@mail.wvu.edu},
abstractNote = {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. .},
doi = {10.1007/S13361-017-1798-5},
journal = {Journal of the American Society for Mass Spectrometry},
issn = {1044-0305},
number = 2,
volume = 29,
place = {United States},
year = {2018},
month = {2}
}