Journal of The American Society for Mass Spectrometry

, Volume 25, Issue 9, pp 1511–1514 | Cite as

Zundel-Type H-Bonding in Biomolecular Ions

Short Communication


Using quantum chemical calculations and infrared multiphoton dissociation (IRMPD) spectroscopy in the fingerprint and X-H stretching regions, we demonstrate here that the all-Ala b 6 fragment ion features a macrocyclic structure with C2 symmetry. For this structure, the ionizing proton is equally shared by the Ala(1) and Ala(4) amide oxygens in a Zundel-type symmetric (X…H+…X) H-bond.

Key words

IRMPD Peptide Fragment Modeling Spectroscopy Molecular dynamics 



B.P. thanks the Deutsche Forschungsgemeinschaft for a Heisenberg fellowship. Support by the US National Science Foundation (CHE-1213870), by the National Institute of General Medical Sciences of the National Institutes of Health under a COBRE phase III pilot project (P30 GM103450-03), the Arkansas Biosciences Institute, and by the Mildred B. Cooper Chair at the University of Arkansas are gratefully acknowledged.

Supplementary material

13361_2014_950_MOESM1_ESM.pdf (536 kb)
ESM 1 (PDF 536 kb)


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Copyright information

© American Society for Mass Spectrometry 2014

Authors and Affiliations

  1. 1.Laboratoire de Chimie PhysiqueUniversité Paris Sud, UMR8000 CNRS, Faculté des SciencesOrsay CedexFrance
  2. 2.Department of Chemistry and BiochemistryUniversity of ArkansasFayettevilleUSA
  3. 3.Computational Proteomics GroupGerman Cancer Research Center (DKFZ)HeidelbergGermany
  4. 4.School of ChemistryBangor UniversityBangorUK

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