X-ray Induced Fragmentation of Protonated Cystine
(2022) In Journal of Physical Chemistry A 126(9). p.1496-1503- Abstract
We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant... (More)
We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.
(Less)
- author
- organization
- publishing date
- 2022-03-10
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physical Chemistry A
- volume
- 126
- issue
- 9
- pages
- 8 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:85125773172
- pmid:35213156
- ISSN
- 1089-5639
- DOI
- 10.1021/acs.jpca.1c10158
- language
- English
- LU publication?
- yes
- id
- 94eccb95-d4f7-4390-9a85-47a22d5c5a3e
- date added to LUP
- 2022-05-23 15:09:00
- date last changed
- 2024-06-13 12:31:44
@article{94eccb95-d4f7-4390-9a85-47a22d5c5a3e,
abstract = {{<p>We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur L-edge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.</p>}},
author = {{Gopakumar, Geethanjali and Svensson, Pamela H.W. and Grånäs, Oscar and Brena, Barbara and Schwob, Lucas and Unger, Isaak and Saak, Clara Magdalena and Timm, Martin and Bülow, Christine and Kubin, Markus and Zamudio-Bayer, Vicente and Lau, J. Tobias and von Issendorff, Bernd and Abid, Abdul R. and Lindblad, Andreas and Danielsson, Emma and Koerfer, Ebba and Caleman, Carl and Björneholm, Olle and Lindblad, Rebecka}},
issn = {{1089-5639}},
language = {{eng}},
month = {{03}},
number = {{9}},
pages = {{1496--1503}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry A}},
title = {{X-ray Induced Fragmentation of Protonated Cystine}},
url = {{http://dx.doi.org/10.1021/acs.jpca.1c10158}},
doi = {{10.1021/acs.jpca.1c10158}},
volume = {{126}},
year = {{2022}},
}