Quantum chemical mass spectrometry: Ab initio study of b2 -ion formation mechanisms for the singly protonated Gln-His-Ser tripeptide.

Rapid Communications in Mass Spectrometry : RCM
Julie CautereelsFrank Blockhuys

Abstract

Both amide bond protonation triggering peptide fragmentations and the controversial b2 -ion structures have been subjects of intense research. The involvement of histidine (H), with its imidazole side chain that induces specific dissociation patterns involving inter-side-chain (ISC) interactions, in b2 -ion formation was investigated, focusing on the QHS model tripeptide. To identify the effect of histidine on fragmentations issued from ISC interactions, QHS was selected for a comprehensive analysis of the pathways leading to the three possible b2 -ion structures, using quantum chemical calculations performed at the DFT/B3LYP/6-311+G* level of theory. Electrospray ionization ion trap mass spectrometry allowed the recording of MS2 and MS3 tandem mass spectra, whereas the Quantum Chemical Mass Spectrometry for Materials Science (QCMS2 ) method was used to predict fragmentation patterns. Whereas it is very difficult to differentiate among protonated oxazolone, diketopiperazine, or lactam b2 -ions using MS2 and MS3 mass spectra, the calculations indicated that the QH b2 -ion (detected at m/z 266) is probably a mixture of the lactam and oxazolone structures formed after amide nitrogen protonation, making the formation of diketopiper...Continue Reading

References

Mar 17, 1976·Journal of the American Chemical Society·C W Tsang, A G Harrison
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Mar 16, 2000·Rapid Communications in Mass Spectrometry : RCM·I P CsonkaS Suhai
Feb 17, 2001·Journal of Mass Spectrometry : JMS·V H WysockiL A Breci
Aug 28, 2001·Journal of Mass Spectrometry : JMS·I V ChernushevichB A Thomson
Oct 9, 2002·Journal of Computational Chemistry·Friedrich Biegler-König, Jens Schönbohm
Oct 15, 2003·Rapid Communications in Mass Spectrometry : RCM·Bin MaGilles Lajoie
Sep 25, 2004·Mass Spectrometry Reviews·Béla Paizs, Sándor Suhai
Sep 25, 2004·Mass Spectrometry Reviews·Scott Gronert
Jul 1, 2006·Analytical Chemistry·Alawee H RacineGary L Glish
Nov 4, 2006·Journal of Proteome Research·Sergey PevtsovXiang Zhang
Apr 21, 2007·The Journal of Chemical Physics·Patrick BultinckRamon Carbó-Dorca
Sep 19, 2008·Journal of the American Society for Mass Spectrometry·Mikhail M SavitskiRoman A Zubarev
Nov 18, 2008·Journal of the American Society for Mass Spectrometry·Jos OomensMichael van Stipdonk
Dec 9, 2008·Journal of the American Chemical Society·Sung Hwan YoonVicki H Wysocki
Mar 4, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Benjamin J BythellPhilippe Maître
Apr 2, 2009·Mass Spectrometry Reviews·Alex G Harrison
May 12, 2009·The Journal of Chemical Physics·Alisa KrishtalPaul Geerlings
May 19, 2009·Nature Methods·Alexander W BellUNKNOWN HUPO Test Sample Working Group
Aug 18, 2009·Journal of the American Society for Mass Spectrometry·Michaela Knapp-MohammadyAlex G Harrison
Sep 15, 2009·Journal of the American Chemical Society·Benjamin J BythellBéla Paizs
Nov 13, 2009·Journal of the American Chemical Society·Brittany R PerkinsVicki H Wysocki
Dec 17, 2009·Methods in Molecular Biology·Christopher HughesGilles A Lajoie
Jun 16, 2010·Journal of the American Society for Mass Spectrometry·Robert Boyd, Arpád Somogyi
Oct 26, 2010·The Journal of Chemical Physics·Alisa KrishtalChristian Van Alsenoy
Oct 27, 2010·The Journal of Physical Chemistry. B·Benjamin J BythellBéla Paizs
Nov 26, 2010·Current Protocols in Protein Science·Guoan ZhangThomas A Neubert
Sep 29, 2011·Journal of the American Society for Mass Spectrometry·Fredrik HaeffnerKarl K Irikura
Oct 18, 2011·Expert Review of Proteomics·Jens Allmer
Feb 23, 2012·Journal of the American Society for Mass Spectrometry·Benjamin J BythellAlan G Marshall
Feb 5, 2013·Journal of Mass Spectrometry : JMS·Farid IchouJean-Claude Tabet
Apr 23, 2013·Journal of the American Society for Mass Spectrometry·William A DonaldRichard A J O'Hair
Sep 28, 2013·The Journal of Chemical Physics·Alexander A RusakovGustavo E Scuseria
Sep 1, 1994·Journal of the American Society for Mass Spectrometry·S E Stein, D R Scott

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Mar 25, 2021·Briefings in Bioinformatics·Christoph A Krettler, Gerhard G Thallinger

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