Electrospray ionization tandem mass spectrometry of 4-aryl-3,4-dihydrocoumarins.
arylcoumarins
benzylic ions
computational chemistry
electronic effects
tropylium ions
Journal
Journal of mass spectrometry : JMS
ISSN: 1096-9888
Titre abrégé: J Mass Spectrom
Pays: England
ID NLM: 9504818
Informations de publication
Date de publication:
Jul 2024
Jul 2024
Historique:
revised:
06
05
2024
received:
14
02
2024
accepted:
14
05
2024
medline:
4
6
2024
pubmed:
4
6
2024
entrez:
4
6
2024
Statut:
ppublish
Résumé
We have investigated the gas-phase fragmentation reactions of 11 synthetic 4-aryl-3,4-dihydrocoumarins by electrospray ionization tandem mass spectrometry (ESI-MS/MS) on a quadrupole-time-of flight (Q-TOF) hybrid mass spectrometer. We have also estimated thermochemical data for the protonated coumarins (precursor ion A) and product ion structures by computational chemistry at a B3LYP level of theory to establish the ion structures and to rationalize the fragmentation pathways. The most abundant ions in the product ion spectra of coumarins 1-11 resulted from C
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e5062Subventions
Organisme : National Council for Scientific and Technological Development
ID : 310648/2022-0
Organisme : São Paulo Research Foundation
ID : 13/20094-0
Organisme : São Paulo Research Foundation
ID : 16/03036-4
Informations de copyright
© 2024 John Wiley & Sons, Ltd.
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