Theoretical and experimental study of the fragmentation of protonated uracil

Leila Sadr-Arani 1 Pierre Mignon 2 Henry Chermette 2 Thierry Douki 3
2 CHEMOD - CHEmometry et MODélisation moléculaire
ISA - Institut des Sciences Analytiques
3 LAN - Laboratoire Lésions des Acides Nucléiques
SCIB - UMR E3 - Service de Chimie Inorganique et Biologique : DSM/INAC/SCIB
Abstract : Different fragmentation channels of protonated uracil (UH+) have been studied in a combined experimental and theoretical study. Various ESI mass spectrometry fragmentation spectra have been obtained by using collision induced fragmentation at increasing energy. The fragment at 85 Th was observed for a 10 eV collision energy while those at 96 and 70 Th were observed for larger collision energy, (20 eV). From the theoretical point of view, the anti and syn tautomers of uracil protonated at the O8 position have been considered. DFT calculations allowed us to describe the main dissociation channels of UH+ observed from the mass spectra.
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Submitted on : Monday, October 6, 2014 - 4:20:33 PM
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Leila Sadr-Arani, Pierre Mignon, Henry Chermette, Thierry Douki. Theoretical and experimental study of the fragmentation of protonated uracil. Chemical Physics Letters, Elsevier, 2014, 605, pp.108-114. ⟨10.1016/j.cplett.2014.05.026⟩. ⟨hal-01071776⟩



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