5 / 8
allied
academies
MASS SPECTROMETRY
AND PROTEOMICS
International Conference on
J u n e 2 5 - 2 7 , 2 0 1 8 | D u b l i n , I r e l a n d
Journal of Systems Biology & Proteome Research
|
Volume 2
Page 17
Note:
T
he results on the mass-spectrometric studies of the glutamine molecule
(C
5
H
10
N
2
O
3
) fragmentation are presented to show the simplest theoretical
approach to predict the products of the fragmentation reactions under the low
(<150 eV) energy electron impact. This approach allowed us to identify the
chemical composition of the most abundant glutamine molecule fragments,
evaluate their absolute appearance energies E
ap
and find the most probable
pathways of their formation. For example, among a series of ionic fragments
identified, the absolute appearance energy E
ap
of the m/z=41 a.m.u. fragment
was found by us for the first time both experimentally and theoretically. The
experimental appearance energy E
ap
obtained using the Marquardt-Levenberg
fitting procedure was found to be 12.2 eV. Our theoretical DFT-calculation for
different conformers of the C
2
H
3
N
+
and C
2
HO
+
ions having the above mass has
shown that in the near-threshold electron energy region the most probable is
production of the CHCHNH
+
(i.e. C
2
H
3
N
+
) ion with the appearance energy E
ap
of 10.34 eV, when this fragment is directly formed from the parent glutamine
molecule. The details of the approach and the results of the quantum-
chemical analysis of the possible ion production pathways for glutamine will
be presented at the Conference. This study is closely related to the ‘Mass
Spectrometry in Metabolomics’ and ‘Mass Spectrometry in Drug Discovery’
research programmes.
Biography
Jelena T has completed her PhD in 2000 at the
Institute of Theoretical Physics and Astronomy,
Vilnius, Lithuania. She is a senior research fellow
at the Vilnius University, Lithuania. She has more
than 150 publications that have been cited over
200 times, and her publication H-index is 7.
Jelena.Tamuliene@tfai.vu.ltELECTRON-IMPACT FRAGMENTATION
OF THE GLUTAMINE AMINO ACID
MOLECULE: EXPERIMENTAL AND
THEORETIC STUDIES
Jelena T
Vilnius University, Lithuania
Jelena T, J Syst Biol Proteome Res 2018, Volume 2