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Article: A possible origin of [M - NH + mX] (m-n)+ ions (X = alkali metal ions) in electrospray mass spectrometry of peptides

TitleA possible origin of [M - NH + mX] (m-n)+ ions (X = alkali metal ions) in electrospray mass spectrometry of peptides
Authors
KeywordsAdduct Ions
Alkali Metal
Collisional Activation
Peptide
Issue Date1999
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/ijms
Citation
International Journal Of Mass Spectrometry, 1999, v. 192 n. 1-3, p. 303-317 How to Cite?
AbstractThe [M - nH + mX] (m-n)+ (X = alkali metal ion) are common ions in the mass spectrum of a peptide that is electrosprayed in the presence of an alkali metal salt or hydroxide. The feasibility of forming [M - nH + mX] (m-n)+ ions in the gas phase including those in the lens region of the mass spectrometer via ion-molecule reactions and/or reactions between components of collisionally activated adducts was investigated. The Li + ion was selected for examination since its salts are computationally the least expensive among alkali metal salts. The lithium ion affinities of the [M - H] - ions of N-methylacetamide, acetic acid, and 1-propanamine were calculated by means of density functional theory (DFT) at various levels of theory, including B3LYP/6-311++G(d, p). These three compounds were selected as representatives of relevant functional groups on a peptide. The calculated lithium ion affinities, together with evaluated thermochemical data, were used to calculate the enthalpies of reactions between the model compounds and LiOH, LiCl, and Li(H 2O) + that might lead to the formation of [M - nH + mX] (m-n)+. A number of these reactions were found to be exothermic or slightly endothermic (ΔH° < +20 kcal/mol). DFT calculations on the energetics of a model reaction revealed a relatively flat potential energy hypersurface containing a well of approximately 35 kcal/mol in depth and devoid of significant barriers. These results are used to postulate the formation of [M - nH + mX] (m-n)+ ions in the gas phase in the ion source and/or in the lens region via collisions between an ionic peptide and neutral lithium compounds or collisional activation of lithium-peptide adducts. © 1999 Elsevier Science B.V.
Persistent Identifierhttp://hdl.handle.net/10722/167938
ISSN
2015 Impact Factor: 2.183
2015 SCImago Journal Rankings: 0.683
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorRodriquez, CFen_US
dc.contributor.authorFournier, Ren_US
dc.contributor.authorChu, IKen_US
dc.contributor.authorHopkinson, ACen_US
dc.contributor.authorSiu, KWMen_US
dc.date.accessioned2012-10-08T03:13:09Z-
dc.date.available2012-10-08T03:13:09Z-
dc.date.issued1999en_US
dc.identifier.citationInternational Journal Of Mass Spectrometry, 1999, v. 192 n. 1-3, p. 303-317en_US
dc.identifier.issn1387-3806en_US
dc.identifier.urihttp://hdl.handle.net/10722/167938-
dc.description.abstractThe [M - nH + mX] (m-n)+ (X = alkali metal ion) are common ions in the mass spectrum of a peptide that is electrosprayed in the presence of an alkali metal salt or hydroxide. The feasibility of forming [M - nH + mX] (m-n)+ ions in the gas phase including those in the lens region of the mass spectrometer via ion-molecule reactions and/or reactions between components of collisionally activated adducts was investigated. The Li + ion was selected for examination since its salts are computationally the least expensive among alkali metal salts. The lithium ion affinities of the [M - H] - ions of N-methylacetamide, acetic acid, and 1-propanamine were calculated by means of density functional theory (DFT) at various levels of theory, including B3LYP/6-311++G(d, p). These three compounds were selected as representatives of relevant functional groups on a peptide. The calculated lithium ion affinities, together with evaluated thermochemical data, were used to calculate the enthalpies of reactions between the model compounds and LiOH, LiCl, and Li(H 2O) + that might lead to the formation of [M - nH + mX] (m-n)+. A number of these reactions were found to be exothermic or slightly endothermic (ΔH° < +20 kcal/mol). DFT calculations on the energetics of a model reaction revealed a relatively flat potential energy hypersurface containing a well of approximately 35 kcal/mol in depth and devoid of significant barriers. These results are used to postulate the formation of [M - nH + mX] (m-n)+ ions in the gas phase in the ion source and/or in the lens region via collisions between an ionic peptide and neutral lithium compounds or collisional activation of lithium-peptide adducts. © 1999 Elsevier Science B.V.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/ijmsen_US
dc.relation.ispartofInternational Journal of Mass Spectrometryen_US
dc.subjectAdduct Ionsen_US
dc.subjectAlkali Metalen_US
dc.subjectCollisional Activationen_US
dc.subjectPeptideen_US
dc.titleA possible origin of [M - NH + mX] (m-n)+ ions (X = alkali metal ions) in electrospray mass spectrometry of peptidesen_US
dc.typeArticleen_US
dc.identifier.emailChu, IK:ivankchu@hku.hken_US
dc.identifier.authorityChu, IK=rp00683en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/S1387-3806(99)00116-5-
dc.identifier.scopuseid_2-s2.0-2142677074en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-2142677074&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume192en_US
dc.identifier.issue1-3en_US
dc.identifier.spage303en_US
dc.identifier.epage317en_US
dc.identifier.isiWOS:000082985200029-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridRodriquez, CF=7004085075en_US
dc.identifier.scopusauthoridFournier, R=7103024630en_US
dc.identifier.scopusauthoridChu, IK=7103327484en_US
dc.identifier.scopusauthoridHopkinson, AC=15067169300en_US
dc.identifier.scopusauthoridSiu, KWM=35312218500en_US

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