Studies of the Fragmentation Mechanisms of Deprotonated Lignin Model Compounds in Tandem Mass Spectrometry
| Autor: | Erlu Feng, Wanru Li, Jifa Zhang, John J. Nash, Hilkka I. Kenttämaa, Jacob Milton, Leah F. Easterling, Huaming Sheng |
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| Rok vydání: | 2020 |
| Předmět: |
Reaction mechanism
Chemistry Electrospray ionization 010401 analytical chemistry 010402 general chemistry Orbitrap Tandem mass spectrometry 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Analytical Chemistry law.invention Fragmentation (mass spectrometry) Computational chemistry law Mass spectrum Quadrupole ion trap |
| Zdroj: | Analytical Chemistry. 92:11895-11903 |
| ISSN: | 1520-6882 0003-2700 |
| DOI: | 10.1021/acs.analchem.0c02275 |
| Popis: | Unlabeled and deuterium-labeled dimeric lignin model compounds with β-O-4 linkages were evaporated and ionized using negative ion mode electrospray ionization, transferred into a linear quadrupole ion trap, isolated, and subjected to collision-activated dissociation (CAD; MS2 experiments). The elemental compositions of the fragment ions were determined by using a high-resolution Orbitrap mass analyzer, and their structures were examined using further CAD experiments (MSn experiments wherein n = 2-5). Data analysis was facilitated by determining the fragmentation pathways for several deprotonated model compounds. The structures of the key fragment ions of several pathways were determined by comparison of the CAD mass spectra measured for undeuterated and deuterated analogues and for deprotonated authentic compounds. Some of the proposed reaction mechanisms were tested by examining additional deprotonated synthetic model compounds. Quantum chemical calculations were used to delineate the most likely reaction pathways and reaction mechanisms. This work provides basic information needed for the design of tandem mass spectrometry-based CAD sequencing strategies for mixtures of lignin degradation products. |
| Databáze: | OpenAIRE |
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