Electron-Capture-Induced Dissociation of Microsolvated Di- and Tripeptide Monocations: Elucidation of Fragmentation Channels from Measurements of Negative Ions (pages 1619–1623)
Henning Zettergren, Lamri Adoui, Virgile Bernigaud, Henrik Cederquist, Nicole Haag, Anne I. S. Holm, Bernd A. Huber, Preben Hvelplund, Henrik Johansson, Umesh Kadhane, Mikkel Koefoed Larsen, Bo Liu, Bruno Manil, Steen Brøndsted Nielsen, Subhasis Panja, Jimmy Rangama, Peter Reinhed, Henning T. Schmidt and Kristian Støchkel
Version of Record online: 5 MAR 2009 | DOI: 10.1002/cphc.200800782
The branching ratio between ammonia loss and NCα bond cleavage of singly charged microsolvated peptides after electron capture from cesium depends on the solvent molecule attached. Density functional calculations reveal that for [GA+H]+(CE) (G=glycine, A=alanine, CE=crown ether), the singly occupied molecular orbital of the neutral radical is located mainly on the amide group (see picture).