Paper Info
Title
Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry
Abstract
Our study found that quantum calculations can differentiate fragmentation energies into isomeric structures with asymmetric carbon atoms, such as those of acetalized monosaccharides. It was justified by the good results that have been published in recent years on the discrimination of structural isomers and diastereomers by correlating the calculated mass energy fragmentation profiles with their mass spectra. Based on the quantitative structure-fragmentation relationship (QSFR), this technique compares the intensities of primary ions from the experimental spectrum using the mass energy profiles calculated for the candidate structures. Maximum fit is obtained for the true structure. For a preliminary assessment of the accuracy of the identification of some di-O-isopropylidene monosaccharide diastereomers, we used fragmentation enthalpies (Delta H-f) and Gibbs energies (Delta(f)G) as the energetic descriptors of fragmentation. Four quantum chemical methods were used: RM1, PM7, DFT Delta H-f and DFT Delta(f)G. The mass energy database shows that the differences between the profiles of the isomeric candidate structures could be large enough to be distinguished from each other. This database allows the optimization of energy descriptors and quantum computing methods that can ensure the correct identification of these isomers.
Year
DOI
Venue
2022
10.3390/sym14051074
SYMMETRY-BASEL
Keywords
DocType
Volume
mass spectrometry, mass energy profiles, quantum chemical calculations (QCC), diastereomers recognition
Journal
14
Issue
ISSN
Citations 
5
2073-8994
0
PageRank 
References 
Authors
0.34
0
7
Name
Order
Citations
PageRank
Mihai-Cosmin Pascariu100.34
Nicolae Dinca200.34
Carolina Cojocariu300.34
Eugen Sisu400.34
Alina Serb500.34
Romina Birza600.34
Marius Georgescu700.34