Modeling Interactions between an Amino Acid and a Metal Dication: Cysteine–Calcium(II) Reactions in the Gas Phase

  • Hurtado, Marcela
  • Manuel, Monte
  • Mokhtar Lamsabhi, Al
  • Yáñez, Manuel
  • Mó, Otilia
  • Salpin, Jean-Yves
Publication date
September 2013
Publisher
Wiley

Abstract

International audienceThe gas-phase interactions between Ca2+ and cysteine (Cys) have been investigated through the use of electrospray ionization/mass spectrometry techniques and B3LYP/6-311++G(3df,2p)//B3LYP/6-311+G(d,p) density functional theory computations. The unimolecular collision-activated decomposition of [Ca(Cys)]2+ is dominated by the loss of ammonia, a Coulomb explosion yielding NH4+ and [CaC3H3O2S]+, and the loss of H2S. The detection of lighter [C3H3OS]+ monocations indicates that the [CaC3H4O2S]2+ doubly charged species produced by the loss of ammonia undergo a subsequent Coulomb explosion yielding [C3H3OS]++CaOH+. This [C3H3OS]+ cation finally decomposes into [C2H3S]++CO. Alternatively, the aforementioned [CaC3H4O2S]2+ dica...

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