Optimization and application of atmospheric pressure chemical and photoionization hydrogen–deuterium exchange mass spectrometry for speciation of oxygen-containing compounds

This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen–deuterium exchange (HDX) for structural assignment of diver...

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Bibliographic Details
Published in:Analytical and bioanalytical chemistry 2016-05, Vol.408 (12), p.3281-3293
Main Authors: Acter, Thamina, Kim, Donghwi, Ahmed, Arif, Jin, Jang Mi, Yim, Un Hyuk, Shim, Won Joon, Kim, Young Hwan, Kim, Sunghwan
Format: Article
Language:English
Subjects:
Alcohols
Analytical Chemistry
Atmospheric pressure
Barometric pressure
Biochemistry
Characterization and Evaluation of Materials
Chemical reactions
Chemical species
Chemistry
Chemistry and Materials Science
Deuterium
Food Science
Fourier transforms
Identification and classification
Ion exchangers
Ionization
Ions
Laboratory Medicine
Mass spectra
Mass spectrometry
Methods
Monitoring/Environmental Analysis
Observations
Optimization
Oxidation
Oxygen
Photoionization
Research Paper
Scientific imaging
Speciation
Structural analysis
Toluene
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Summary:This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen–deuterium exchange (HDX) for structural assignment of diverse oxygen-containing compounds. The important parameters for optimization of HDX MS were characterized. The optimized techniques employed in the positive and negative modes showed satisfactory HDX product ions for the model compounds when dichloromethane and toluene were employed as a co-solvent in APCI- and APPI-HDX, respectively. The evaluation of the mass spectra obtained from 38 oxygen-containing compounds demonstrated that the extent of the HDX of the ions was structure-dependent. The combination of information provided by different ionization techniques could be used for better speciation of oxygen-containing compounds. For example, (+) APPI-HDX is sensitive to compounds with alcohol, ketone, or aldehyde substituents, while (−) APPI-HDX is sensitive to compounds with carboxylic functional groups. In addition, the compounds with alcohol can be distinguished from other compounds by the presence of exchanged peaks. The combined information was applied to study chemical compositions of degraded oils. The HDX pattern, double bond equivalent (DBE) distribution, and previously reported oxidation products were combined to predict structures of the compounds produced from oxidation of oil. Overall, this study shows that APCI- and APPI-HDX MS are useful experimental techniques that can be applied for the structural analysis of oxygen-containing compounds. Graphical Abstract Structural assignment of oxygen-containing compounds by (+/-) APCI/APPI HDX-MS and their speciation in degraded oil
ISSN:1618-2642
1618-2650
DOI:10.1007/s00216-016-9399-x