Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments
Résumé
In this study we have coupled mixed quantum-classical (quantum mechanics/molecular mechanics) direct chemical dynamics simulations with electrospray ionization/tandem mass spectrometry experiments in order to achieve a deeper understanding of the fragmentation mechanisms occurring during the collision induced dissociation of gaseous protonated uracil. Using this approach, we were able to successfully characterize the fragmentation pathways corresponding to ammonia loss (m/z 96), water loss (m/z 95) and cyanic or isocyanic acid loss (m/z 70). Furthermore, we also performed experiments with isotopic labeling completing the fragmentation picture. Remarkably, fragmentation mechanisms obtained from chemical dynamics simulations are consistent with those deduced from isotopic labeling.
Mots clés
proton
proton transport
quantum mechanics
reaction analysis
molecular dynamics
Diels-Alder
Gas-phase reactions
Nucleobases
Dynamics
ammonia
isocyanate
collisionally activated dissociation
fragmentation reaction
isomer
isotope labeling
Collision induced dissociation
Chemical dynamics
Spectrometry
Quantum theory
Protonation
Phase interfaces
Molecular modeling
Mass spectrometry
Isotopes
Ionization of gases
Dissociation
Chemical reactions
Aromatic compounds
water loss
chemistry
electrospray mass spectrometry
procedures
Molecular Dynamics Simulation
Protons
Mass
Electrospray Ionization
Tandem Mass Spectrometry
Uracil
Domaines
Chimie-Physique [physics.chem-ph]
Origine : Fichiers produits par l'(les) auteur(s)
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