Assigning structures to gas-phase peptide cations and cation-radicals. An infrared multiphoton dissociation, ion mobility, electron transfer, and computational study of a histidine peptide ion

The Journal of Physical Chemistry. B
Christopher L MossFrantišek Tureček

Abstract

Infrared multiphoton dissociation (IRMPD) spectroscopy, using a free-electron laser, and ion mobility measurements, using both drift-cell and traveling-wave instruments, were used to investigate the structure of gas-phase peptide (AAHAL + 2H)(2+) ions produced by electrospray ionization. The experimental data from the IRMPD spectra and collisional cross section (Ω) measurements were consistent with the respective infrared spectra and Ω calculated for the lowest-energy peptide ion conformer obtained by extensive molecular dynamics searches and combined density functional theory and ab initio geometry optimizations and energy calculations. Traveling-wave ion mobility measurements were employed to obtain the Ω of charge-reduced peptide cation-radicals, (AAHAL + 2H)(+●), and the c(3), c(4), z(3), and z(4) fragments from electron-transfer dissociation (ETD) of (AAHAL + 2H)(2+). The experimental Ω for the ETD charge-reduced and fragment ions were consistent with the values calculated for fully optimized ion structures and indicated that the ions retained specific hydrogen bonding motifs from the precursor ion. In particular, the Ω for the doubly protonated ions and charge-reduced cation-radicals were nearly identical, indicating negl...Continue Reading

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Citations

Jun 7, 2012·Journal of the American Society for Mass Spectrometry·Aaron R LedvinaFrantisek Tureček
May 2, 2013·Journal of the American Society for Mass Spectrometry·Aleš MarekFrantišek Tureček
Jan 29, 2016·Journal of the American Society for Mass Spectrometry·Christopher J ShafferFrantišek Tureček
Dec 18, 2014·Journal of the American Society for Mass Spectrometry·Aleš MarekFrantišek Tureček
Jul 9, 2016·The Journal of Physical Chemistry Letters·Robert PepinFrantišek Tureček
Jul 13, 2016·Journal of the American Society for Mass Spectrometry·Robert PepinFrantišek Tureček
Jun 15, 2017·The Journal of Physical Chemistry. B·Huong T H NguyenFrantišek Tureček
Mar 10, 2018·Rapid Communications in Mass Spectrometry : RCM·Ashwini B DolleKonkallu Hanumae Gowd
May 1, 2015·Physical Chemistry Chemical Physics : PCCP·Nathan G Hendricks, Ryan R Julian
Sep 15, 2017·Physical Chemistry Chemical Physics : PCCP·Jordan M RabusBenjamin J Bythell
Nov 19, 2017·Journal of Mass Spectrometry : JMS·Aleš MarekFrantišek Tureček
Jun 8, 2021·The Journal of Physical Chemistry. B·Justin Kai-Chi LauK W Michael Siu
Aug 15, 2012·The Journal of Physical Chemistry. B·Matthew D WodrichYury O Tsybin
Jan 17, 2015·The Journal of Physical Chemistry. B·Robert Pepin, František Tureček
Jul 20, 2012·The Journal of Physical Chemistry. a·Benjamin J Bythell
Jan 30, 2018·The Journal of Physical Chemistry. B·Patrick BatoonJianhua Ren
May 9, 2013·Chemical Reviews·František Tureček, Ryan R Julian

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