File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Structures of [GPGG + H – H2O]+ and [GPGG + H – H2O – NH=CH2]+ ions; evidence of rearrangement prior to dissociation

TitleStructures of [GPGG + H – H2O]+ and [GPGG + H – H2O – NH=CH2]+ ions; evidence of rearrangement prior to dissociation
Authors
KeywordsImidazolones
DFT
IRMPD
Keto-enol tautomerization
Mechanisms
Issue Date2019
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/ijms
Citation
International Journal of Mass Spectrometry, 2019, v. 442, p. 51-57 How to Cite?
AbstractInfrared multiple photon dissociation (IRMPD) spectroscopy shows the [GPGG + H – H2O]+ ion to have an imidazolone structure. Collision-induced dissociation of this [b4]+ ion results in the loss of HNCH2 from the first residue; the IRMPD spectrum of this MS3 product ion is very similar to that of the [b4]+ ion itself, strongly indicating that the [b4 – HNCH2]+ ion also has an imidazolone structure. Losses of CO and glycine are the dominant dissociation pathways for the [b4 – HNCH2]+ ion. The latter loss requires tautomerism of the keto-form of the imidazolone ring to become the lower-energy enol-form, prior to dissociation. Isotopic labelling showed that loss of CO occurs from the ring of the keto-form. Density functional theory calculations were performed at both the B3LYP/6–311++G (d,p) and M06–2X/6–311++G (d,p) levels and the results are in good agreement.
Persistent Identifierhttp://hdl.handle.net/10722/278122
ISSN
2017 Impact Factor: 1.826
2015 SCImago Journal Rankings: 0.683

 

DC FieldValueLanguage
dc.contributor.authorLAU, JKC-
dc.contributor.authorCK, LAI-
dc.contributor.authorLAM, B-
dc.contributor.authorChu, IK-
dc.contributor.authorMARTENS, J-
dc.contributor.authorBERDEN, G-
dc.contributor.authorOOMENS, J-
dc.contributor.authorHOPKINSON, AC-
dc.contributor.authorSIU, KWM-
dc.date.accessioned2019-10-04T08:07:55Z-
dc.date.available2019-10-04T08:07:55Z-
dc.date.issued2019-
dc.identifier.citationInternational Journal of Mass Spectrometry, 2019, v. 442, p. 51-57-
dc.identifier.issn1387-3806-
dc.identifier.urihttp://hdl.handle.net/10722/278122-
dc.description.abstractInfrared multiple photon dissociation (IRMPD) spectroscopy shows the [GPGG + H – H2O]+ ion to have an imidazolone structure. Collision-induced dissociation of this [b4]+ ion results in the loss of HNCH2 from the first residue; the IRMPD spectrum of this MS3 product ion is very similar to that of the [b4]+ ion itself, strongly indicating that the [b4 – HNCH2]+ ion also has an imidazolone structure. Losses of CO and glycine are the dominant dissociation pathways for the [b4 – HNCH2]+ ion. The latter loss requires tautomerism of the keto-form of the imidazolone ring to become the lower-energy enol-form, prior to dissociation. Isotopic labelling showed that loss of CO occurs from the ring of the keto-form. Density functional theory calculations were performed at both the B3LYP/6–311++G (d,p) and M06–2X/6–311++G (d,p) levels and the results are in good agreement.-
dc.languageeng-
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/ijms-
dc.relation.ispartofInternational Journal of Mass Spectrometry-
dc.subjectImidazolones-
dc.subjectDFT-
dc.subjectIRMPD-
dc.subjectKeto-enol tautomerization-
dc.subjectMechanisms-
dc.titleStructures of [GPGG + H – H2O]+ and [GPGG + H – H2O – NH=CH2]+ ions; evidence of rearrangement prior to dissociation-
dc.typeArticle-
dc.identifier.emailChu, IK: ivankchu@hkucc.hku.hk-
dc.identifier.authorityChu, IK=rp00683-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.ijms.2019.04.006-
dc.identifier.scopuseid_2-s2.0-85065826172-
dc.identifier.hkuros306652-
dc.identifier.volume442-
dc.identifier.spage51-
dc.identifier.epage57-
dc.publisher.placeNetherlands-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats