Investigation of collision-induced dissociation products and structures of gas-phase [ M ·GlyGlyHis-H] + ( M = Fe,Ni,Cu,and Zn) complexes

Abstract

Collision-induced dissociation is carried out for electrosprayed [Fe·GlyGlyHis-H]⁺, [Ni·GlyGlyHis-H]⁺, [Cu·GlyGlyHis-H]⁺, and [Zn·GlyGlyHis-H]⁺ complexes. [Fe·GlyGlyHis-H]⁺, [Ni·GlyGlyHis-H]⁺, and [Zn·GlyGlyHis-H]⁺ yield metal-bound peptide sequence ions and dehydrated ions as primary products, whereas [Cu·GlyGlyHis-H]⁺ generates a more extensive series of metal-bound sequence ions and a product arising from the unusual loss of a formaldehyde moiety; dehydration is significantly suppressed for this complex. Density functional theory calculations show that the copper ion-deprotonated peptide binding energy is substantially higher than those in other complexes, suggesting that there is a correlation between ion–ligand binding energy and their fragmentation behavior.

Keywords

Mass spectrometry collision-induced dissociation density functional theory peptides ion complexes

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