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Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments
Author(s) -
Molina Estefanía Rossich,
Ortiz Daniel,
Salpin JeanYves,
Spezia Riccardo
Publication year - 2015
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.3704
Subject(s) - chemistry , fragmentation (computing) , collision induced dissociation , tandem mass spectrometry , dissociation (chemistry) , mass spectrometry , uracil , protonation , chemical dynamics , computational chemistry , tandem , molecular dynamics , chemical physics , analytical chemistry (journal) , chromatography , ion , organic chemistry , dna , biochemistry , materials science , computer science , composite material , operating system
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. Copyright © 2015 John Wiley & Sons, Ltd.