van der Burgt, Peter J.M. and Brown, Michael and Bockova, Jana and Rebelo, Andre and Ryszka, M. and Poully, J.-C. and Eden, S. (2019) Fragmentation processes of ionized 5-fluorouracil in the gas phase and within clusters. European Physical Journal D, 73 (184). ISSN 1434-6060

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Abstract

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:	Article
Additional Information:	This is the accepted manuscript version of the published article, which is available at: 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.
Keywords:	Fragmentation processes; ionized 5-fluorouracil; gas phase; within clusters;
Academic Unit:	Faculty of Science and Engineering > Experimental Physics
Item ID:	13564
Identification Number:	https://doi.org/10.1140/epjd/e2019-100107-7
Depositing User:	Dr Peter van der Burgt
Date Deposited:	13 Nov 2020 16:35
Journal or Publication Title:	European Physical Journal D
Publisher:	Springer
Refereed:	Yes
URI:	Publisher
Use Licence:	This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here

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