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dc.contributor.authorKaraca, Sıla
dc.contributor.authorAtik, Ahmet Emin
dc.contributor.authorElmacı, Nuran
dc.contributor.authorYalçın, Talat
dc.date.accessioned2017-06-30T07:17:50Z
dc.date.available2017-06-30T07:17:50Z
dc.date.issued2015-12
dc.identifier.citationKaraca, S., Atik, A.E., Elmacı, N., and Yalçın, T. (2015). Gas-phase structures and proton affinities of N-terminal proline containing b2 + ions from protonated model peptides. International Journal of Mass Spectrometry, 393, 1-8. doi:10.1016/j.ijms.2015.09.011en_US
dc.identifier.issn1387-3806
dc.identifier.urihttps://doi.org/10.1016/j.ijms.2015.09.011
dc.identifier.urihttp://hdl.handle.net/11147/5815
dc.description.abstractIn this study, we investigated the effect of the second amino acid identity of hexapeptides on gas-phase structures and the proton affinities of N-terminal proline containing b2 + ions produced from the fragmentation of b6 + ions under low-energy collision-induced dissociation (CID) tandem mass spectrometry (MS/MS). It should be noted that, among all other fragments, the b2 + and nominally b4 + (AAAA) ions ([M+H]+ → b6 + → b2 + (PX+) + b4 + (AAAA+) were mainly considered in this study. This is a unique example of consecutive cleavage of b6 + ions which fragments to b2 + and nominal b4 + ions. All structural and proton affinity calculations for b2 + ions were carried out with the B3LYP/6-31+G(d,p) level of theory. The study utilized C-terminal amidated model peptides consisting of PAAAAA-NH2 and PXAAAA-NH2 where X is phenylalanine (F), glutamic acid (E), tryptophan (W), and histidine (H) residue. Two main structural isomers of b2 + ions, namely oxazolone and diketopiperazine, have been considered for the computations. The results demonstrated that the proton affinities of oxazolone isomers of PX are greater than its diketopiperazine isomers. Higher correlation coefficient is calculated if the structure of PX is considered as oxazolone rather than diketopiperazine isomer. Additionally, a linear fit is observed between intensity ratio (PX/AAAA) and calculated proton affinities of PX ions. Additionally, MS/MS results revealed that the relative intensities of b2 +-PA, PF, and PE- ions are lower compared to the relative intensity of AAAA fragment ion. In contrast, b2 +-PW and PH- ions have higher relative intensities compared to the AAAA ion. This behavior is explained by the proton affinities of fragment ions computationally.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (111T935/112T558); State Planning Organization, DPTen_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/TBAG/111T935en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/TBAG/112T558en_US
dc.relation.isversionof10.1016/j.ijms.2015.09.011en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDiketopiperazineen_US
dc.subjectOxazoloneen_US
dc.subjectProlineen_US
dc.subjectProton affinityen_US
dc.subjectQuantum calculationen_US
dc.titleGas-phase structures and proton affinities of N-terminal proline containing b2 + ions from protonated model peptidesen_US
dc.typearticleen_US
dc.contributor.authorIDTR9101en_US
dc.contributor.authorIDTR130617en_US
dc.contributor.iztechauthorKaraca, Sıla
dc.contributor.iztechauthorAtik, Ahmet Emin
dc.contributor.iztechauthorElmacı, Nuran
dc.contributor.iztechauthorYalçın, Talat
dc.relation.journalInternational Journal of Mass Spectrometryen_US
dc.contributor.departmentİYTE, Fen Fakültesi, Kimya Bölümüen_US
dc.identifier.volume393en_US
dc.identifier.startpage1en_US
dc.identifier.endpage8en_US
dc.identifier.wosWOS:000367857100001
dc.identifier.scopusSCOPUS:2-s2.0-84949511443
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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