TY - JOUR
T1 - Chemical dynamics simulations of CID of peptide ions
T2 - Comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations
AU - Homayoon, Zahra
AU - Macaluso, Veronica
AU - Martin-Somer, Ana
AU - Muniz, Maria Carolina Nicola Barbosa
AU - Borges, Itamar
AU - Hase, William L.
AU - Spezia, Riccardo
N1 - Publisher Copyright:
© 2018 the Owner Societies.
PY - 2018/2/7
Y1 - 2018/2/7
N2 - Gas phase unimolecular fragmentation of the two model doubly protonated tripeptides threonine-isoleucine-lysine (TIK) and threonine-leucine-lysine (TLK) is studied using chemical dynamics simulations. Attention is focused on different aspects of collision induced dissociation (CID): fragmentation pathways, energy transfer, theoretical mass spectra, fragmentation mechanisms, and the possibility of distinguishing isoleucine (I) and leucine (L). Furthermore, discussion is given regarding the differences between single collision CID activation, which results from a localized impact between the ions and a colliding molecule N2, and previous thermal activation simulation results; Z. Homayoon, S. Pratihar, E. Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227. Upon thermal activation unimolecular fragmentation is statistical and in accord with RRKM unimolecular rate theory. Simulations show that in collisional activation some non-statistical fragmentation occurs, including shattering, which is not present when the ions dissociate statistically. Products formed by non-statistical shattering mechanisms may be related to characteristic mass spectrometry peaks which distinguish the two isomers I and L.
AB - Gas phase unimolecular fragmentation of the two model doubly protonated tripeptides threonine-isoleucine-lysine (TIK) and threonine-leucine-lysine (TLK) is studied using chemical dynamics simulations. Attention is focused on different aspects of collision induced dissociation (CID): fragmentation pathways, energy transfer, theoretical mass spectra, fragmentation mechanisms, and the possibility of distinguishing isoleucine (I) and leucine (L). Furthermore, discussion is given regarding the differences between single collision CID activation, which results from a localized impact between the ions and a colliding molecule N2, and previous thermal activation simulation results; Z. Homayoon, S. Pratihar, E. Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227. Upon thermal activation unimolecular fragmentation is statistical and in accord with RRKM unimolecular rate theory. Simulations show that in collisional activation some non-statistical fragmentation occurs, including shattering, which is not present when the ions dissociate statistically. Products formed by non-statistical shattering mechanisms may be related to characteristic mass spectrometry peaks which distinguish the two isomers I and L.
UR - http://www.scopus.com/inward/record.url?scp=85041662069&partnerID=8YFLogxK
U2 - 10.1039/c7cp06818b
DO - 10.1039/c7cp06818b
M3 - Article
C2 - 29340378
AN - SCOPUS:85041662069
SN - 1463-9076
VL - 20
SP - 3614
EP - 3629
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 5
ER -