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Title (Primary) Refinement of compound aromaticity in complex organic mixtures by stable isotope label assisted ultrahigh-resolution mass spectrometry
Author Zherebker, A.; Lechtenfeld, O.J.; Sarycheva, A.; Kostyukevich, Y.; Kharybin, O.; Fedoros, E.I.; Nikolaev, E.N.;
Journal Analytical Chemistry
Year 2020
Department ANA;
Volume 92
Issue 13
Language englisch;
POF III (all) T31;
Supplements https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.0c01208/suppl_file/ac0c01208_si_001.pdf
UFZ wide themes ProVIS;
Abstract Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) provides a unique opportunity for molecular analysis of natural complex mixtures. In many geochemical and environmental studies structure–propertry relations are based solely on the elemental compositional information. Several calculated parameters were proposed to increase reliability of structural attribution, among which aromaticity indices (AI and AImod) are widely used. Herein, we applied a combination of selective labeling reactions in order to obtain direct structural information on the individual components of lignin-derived polyphenolic material. Carboxylic (COOH), carbonyl (C═O), and hydroxyl (OH) groups were enumerated by esterification, reducing, and acetylation reactions, respectively, followed by FTICR MS analyses. Obtained information was enabled to constrain aromaticity accounting for the carbon skeleton only. We found that actual aromaticity of components may be both higher or lower than approximated values depending on the abundance of COOH, C═O, and OH groups. The results are of importance for the geochemical community studying terrestrial NOM with structural gradients.
ID 23258
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=23258
Zherebker, A., Lechtenfeld, O.J., Sarycheva, A., Kostyukevich, Y., Kharybin, O., Fedoros, E.I., Nikolaev, E.N. (2020):
Refinement of compound aromaticity in complex organic mixtures by stable isotope label assisted ultrahigh-resolution mass spectrometry
Anal. Chem. 92 (13), 9032 - 9038