DC Field | Value | Language |
---|---|---|
dc.contributor.author | SEO, JONGCHEOL | - |
dc.contributor.author | Min-Soo Suh | - |
dc.contributor.author | Hye-Joo Yoon | - |
dc.contributor.author | Shin, SK | - |
dc.date.accessioned | 2016-03-31T08:45:57Z | - |
dc.date.available | 2016-03-31T08:45:57Z | - |
dc.date.created | 2013-03-03 | - |
dc.date.issued | 2012-12-06 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.other | 2012-OAK-0000026636 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/16000 | - |
dc.description.abstract | Peptide fragmentations into b- and y-type ions are useful for the identification of proteins. The b ion, having the structure of a N-protonated oxazolone, dissociates to the a-type ion with loss of CO. This CO-loss process affords the possibility of characterizing the temperature of the b ion. Herein, we used N-acylated dipeptide tags, isobaric tags originally developed for protein quantification, as internal standards for the measurement of the ion temperature in peptide fragmentation. Amine-reactive dipeptide tags were attached to the N-termini of sample peptides. Collision-induced dissociation (CID) of the tagged peptides yielded a b-type quantitation signal (b(S)) from the tag, which subsequently dissociated into the as ion with CO-loss. As the length of alkyl side chain on the dipeptide tag was extended from C-1 to C-8, the yield of a(S) ion gradually increased for the 4-alkyl-substituted oxazolone ion but decreased for the 2-alkyl-substituted one. To gain insights into the unimolecular dissociation kinetics, we obtained the potential energy surface from ab initio calculations. Theoretical study suggested that the 4-alkyl substitution on N-protonated oxazolone decreased the enthalpy of activation by stabilizing the productlike transition state, whereas the 2-alkyl substitution increased it by stabilizing the reactant. Resulting potential energy surfaces were used to calculate the microcanonical and canonical rate constants as well as the a(S)-ion yield. Arrhenius plots of canonical rate constants provided activation energies and pre-exponential factors for the CO-loss processes in the 600-800 K range. Comparison of experimental a(S)-ion yields with theoretical values led to precise determination of the temperature of b(S) ion. Thus, the b(S)-ion temperature of tagged peptide can be measured simply by combining kinetic parameters provided here and a(S)-ion yields obtained experimentally. Although the b-type fragment patterns varied with the chain length and position of alkyl substituent on the N-protonated oxazolone, the y-type fragment patterns were almost identical under these conditions. Furthermore, b(S)-ion temperatures were nearly the same with only a few degrees K difference. Our results demonstrate a novel use of N-acylated dipeptide tags as internal temperature standards, which enables the reproducible acquisition of peptide fragment spectra, | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.relation.isPartOf | Journal of Physical Chemistry B | - |
dc.title | N-acylated Dipeptide Tags Enable Precise Measurement of Ion Temperature in Peptide Fragmentation | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/JP308697V | - |
dc.author.google | Seo, J | - |
dc.author.google | Suh, MS | - |
dc.author.google | Yoon, HJ | - |
dc.author.google | Shin, SK | - |
dc.relation.volume | 116 | - |
dc.relation.startpage | 13982 | - |
dc.relation.lastpage | 13990 | - |
dc.contributor.id | 10200277 | - |
dc.relation.journal | Journal of Physical Chemistry B | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | Journal of Physical Chemistry B, v.116, no.48, pp.13982 - 13990 | - |
dc.identifier.wosid | 000311921700005 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 13990 | - |
dc.citation.number | 48 | - |
dc.citation.startPage | 13982 | - |
dc.citation.title | Journal of Physical Chemistry B | - |
dc.citation.volume | 116 | - |
dc.contributor.affiliatedAuthor | SEO, JONGCHEOL | - |
dc.contributor.affiliatedAuthor | Shin, SK | - |
dc.identifier.scopusid | 2-s2.0-84870845005 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 2 | - |
dc.description.scptc | 2 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | COLLISION-INDUCED DISSOCIATION | - |
dc.subject.keywordPlus | INFRARED RADIATIVE DISSOCIATION | - |
dc.subject.keywordPlus | INTERNAL ENERGY-DISTRIBUTIONS | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | PROTONATED PEPTIDES | - |
dc.subject.keywordPlus | MASS-SPECTROMETRY | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | PROTEIN QUANTITATION | - |
dc.subject.keywordPlus | MOBILE PROTON | - |
dc.subject.keywordPlus | ISOBARIC TAGS | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
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