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Hydrogen bonding influences collision-induced dissociation of Na+-bound guanine tetrads

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dc.contributor.authorLee, Chaewon-
dc.contributor.authorChoi, Yoon Kyung-
dc.contributor.authorLee, Sanghun-
dc.contributor.authorHan, Sang Yun-
dc.date.available2021-03-09T02:40:10Z-
dc.date.created2020-07-24-
dc.date.issued2021-04-
dc.identifier.issn1076-5174-
dc.identifier.urihttps://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/80337-
dc.description.abstractNa+-bound guanine (G)–tetrads possess square planar structures formed solely by noncovalent interactions including multiple hydrogen bonds. Unlike G-tetrads facilitated by other alkali metal ions, an intriguing behavior in collision-induced dissociation (CID) has been observed in Na+-bound G-tetrads, which features a preferential, simultaneous loss of two G ligands in the low energy regime. To understand this unique behavior, we investigated the CID of Na+-bound G-tetrads with mixed ligands of G and 9-methylguanine (9mG), [Na·Gm·9mGn]+ (m + n = 4), and [Li·9mG4]+ for comparison. In the CID experiments, the simultaneous losses of two ligands were by far more pronounced than the loss of a single ligand for all five Na+-bound G-tetrads. However, it appeared that the CID of [Li·9mG4]+ prefers to lose single ligands sequentially. An analysis of the fragment abundances suggested that the generation of Na+-bound dimeric fragments might have occurred with two adjacent ligands. This theoretical study predicted for [Li·9mG4]+ that the loss of a single ligand is more energetically favorable than the production of neutral hydrogen-bonded fragments by 35.5 kJ/mol (ΔG). This contradicts our previous calculations for [Na·9mG4]+ that a neutral loss of hydrogen-bonded dimers provides the lowest energy product state of Na+-bound dimeric fragments, which is lower than that of Na+-bound trimeric fragments by 15.6 kJ/mol. From the results, this comparative study suggests that the pronounced generation of Na+-bound dimeric fragments in CID of the G-tetrads is likely promoted by the dissociation pathway associated with neutral loss of hydrogen-bonded dimers. It thus demonstrates that multiple hydrogen bonding participating in formation of Na+-bound G-tetrads may also strongly influence the fate of dissociating complexes of G-tetrads. © 2020 John Wiley & Sons, Ltd.-
dc.language영어-
dc.language.isoen-
dc.language.isoen-
dc.publisherWILEY-
dc.relation.isPartOfJournal of Mass Spectrometry-
dc.titleHydrogen bonding influences collision-induced dissociation of Na+-bound guanine tetrads-
dc.typeArticle-
dc.type.rimsART-
dc.description.journalClass1-
dc.identifier.wosid000548907300001-
dc.identifier.doi10.1002/jms.4582-
dc.identifier.bibliographicCitationJournal of Mass Spectrometry, v.56, no.4-
dc.description.isOpenAccessN-
dc.identifier.scopusid2-s2.0-85088013802-
dc.citation.titleJournal of Mass Spectrometry-
dc.citation.volume56-
dc.citation.number4-
dc.contributor.affiliatedAuthorLee, Chaewon-
dc.contributor.affiliatedAuthorChoi, Yoon Kyung-
dc.contributor.affiliatedAuthorLee, Sanghun-
dc.contributor.affiliatedAuthorHan, Sang Yun-
dc.type.docTypeArticle-
dc.subject.keywordAuthorDFT calculations-
dc.subject.keywordAuthorER-CID-
dc.subject.keywordAuthorG-tetrads-
dc.subject.keywordAuthorhydrogen bonding-
dc.subject.keywordAuthorneutral loss-
dc.subject.keywordPlusDimers-
dc.subject.keywordPlusDissociation-
dc.subject.keywordPlusLigands-
dc.subject.keywordPlusMetal ions-
dc.subject.keywordPlusMetals-
dc.subject.keywordPlusPositive ions-
dc.subject.keywordPlusCollision induced dissociation-
dc.subject.keywordPlusComparative studies-
dc.subject.keywordPlusDissociation pathways-
dc.subject.keywordPlusHydrogen-bonded dimers-
dc.subject.keywordPlusMultiple hydrogen bonding-
dc.subject.keywordPlusNon-covalent interaction-
dc.subject.keywordPlusSquare planar structures-
dc.subject.keywordPlusTheoretical study-
dc.subject.keywordPlusHydrogen bonds-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
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