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Fragmentation processes of ionized 5-fluorouracil in the gas phase and within clusters

van der Burgt, Peter J. M.; Brown, Michael A.; Bockova, Janka; Rebelo, Andre; Ryszka, Michal; Poully, Jean-Christophe and Eden, Sam (2019). Fragmentation processes of ionized 5-fluorouracil in the gas phase and within clusters. The European Physical Journal D, 73(8) pp. 1–13.

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We have measured mass spectra for positive ions produced from neutral 5-fluorouracil by electron impact at energies from 0 to 100 eV. Fragment ion appearance energies of this (radio-)chemotherapy agent have been determined for the first time and we have identified several new fragment ions of low abundance. The main fragmentations are similar to uracil, involving HNCO loss and subsequent HCN loss, CO loss, or FCCO loss. The features adjacent to these prominent peaks in the mass spectra are attributed to tautomerization preceding the fragmentation and/or the loss of one or two additional hydrogen atoms. A few fragmentions are distinct for 5-fluorouracil compared to uracil, most notably the production of the reactive moiety CF+. Finally, multiphoton ionization mass spectra are compared for 5-fluorouracil from a laser thermal desorption source and from a supersonic expansion source. The detection of a new fragment ion at 114 u in the supersonic expansion experiments provides the first evidence for a clustering effect on the radiation response of 5-fluorouracil. By analogy with previous experiments and calculations on protonated uracil, this is assigned to NH3 loss from protonated 5-fluorouracil.

Item Type: Journal Item
Copyright Holders: 2019 EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature
ISSN: 1434-6079
Project Funding Details:
Funded Project NameProject IDFunding Body
Not SetNot SetOpen University
Irradiation of biomolecular clusters: model systems for the study of radiation damage in living materialEP/E039618/1EPSRC (Engineering and Physical Sciences Research Council)
Electron attachment to biomolecular clusters: probing the role of multiple scattering in radio-sensitivity (SP-10-088-SE)EP/J002577/1EPSRC (Engineering and Physical Sciences Research Council)
Absolute clustering effects on electron attachment (SP-13-004-SE)EP/L002191/1EPSRC (Engineering and Physical Sciences Research Council)
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Item ID: 66783
Depositing User: ORO Import
Date Deposited: 20 Sep 2019 15:49
Last Modified: 15 Nov 2019 15:48
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