Electrospray ionization ion‐trap multistage mass spectrometric study of sodium cationized aldobiuronic and pseudoaldobiuronic acid derivatives

Kováčik, Vladimı́r; Bekešová, Slávka; Tvaroŝka, Igor; Hirsch, Ján; Chmelı́k, Josef

doi:10.1002/jms.764

Cited by 4 publications

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References 19 publications

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“…The binding energy of these complexes decreases with an enlargement of basis set, e.g., for the complex Na3 decreases from 67.2 kcal/mol at the 6-31G* level to 57.8 kcal/mol at the 6-311 ϩϩ G** level. We have observed the similar trend during our previous work [18].…”

Section: Conformational Studysupporting

confidence: 85%

Positive electrospray ion trap multistage mass spectrometric fragmentation of synthetic analogs of saccharide part of lipopolysaccharides of Vibrio cholerae O:1

Kováčik

Bekešová

Tvaroŝka

et al. 2006

J. Am. Soc. Mass Spectrom.

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Oligosaccharides (mono- to hexamers) that mimic the terminal epitopes of O-antigens of Vibrio cholerae O:1, serotypes Ogawa and Inaba, have been studied by electrospray ion trap (ESI IT) mass spectrometry. Sodium or potassium-cationized adducts are characteristic ions under the conditions of ESI-MS analysis. The tentative pathways of fragmentation have been proven by multistage ion trap MS (MS(n), n = 1-3). The predominant pathway of fragmentation of the oligomers is the neutral loss of monosaccharide residue shortening the length of the oligosaccharide. In this way, conversion of the Ogawa to Inaba fragments takes place under the conditions of measurement. ESI MS/MS provided sufficient information about molecular mass, the number of saccharide residues, and the structure of saccharides, about the C (4)-amide of 3-deoxy-L-glycero-tetronic acid (DGT) of the compounds investigated, and allows to distinguish between Ogawa and Inaba serotypes.

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Section: Conformational Studysupporting

confidence: 85%

Positive electrospray ion trap multistage mass spectrometric fragmentation of synthetic analogs of saccharide part of lipopolysaccharides of Vibrio cholerae O:1

Kováčik

Bekešová

Tvaroŝka

et al. 2006

J. Am. Soc. Mass Spectrom.

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Current literature in mass spectrometry

2005

J. Mass Spectrom.

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In order to keep subscribers up‐to‐date with the latest developments in their field, John Wiley & Sons are providing a current awareness service in each issue of the journal. The bibliography contains newly published material in the field of mass spectrometry. Each bibliography is divided into 11 sections: 1 Books, Reviews & Symposia; 2 Instrumental Techniques & Methods; 3 Gas Phase Ion Chemistry; 4 Biology/Biochemistry: Amino Acids, Peptides & Proteins; Carbohydrates; Lipids; Nucleic Acids; 5 Pharmacology/Toxicology; 6 Natural Products; 7 Analysis of Organic Compounds; 8 Analysis of Inorganics/Organometallics; 9 Surface Analysis; 10 Environmental Analysis; 11 Elemental Analysis. Within each section, articles are listed in alphabetical order with respect to author (6 Weeks journals ‐ Search completed at 15th. Dec. 2004)

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Quantum chemical analysis of possible fragmentation of [M + H]+ and [M + Na]+ complexes of monosubstituted methane, cyclohexane, and benzene derivatives in mass spectrometric studies

2008

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The formation and fragmentation energies of the proton and sodium cation complexes with monosubstituted methane, cyclohexane, and benzene derivatives in which carbon atoms are bonded to substituents (NH 2 , OH, F, Cl, Br, ONO 2 , NO 2 , COOH, CN, and Ph) were calculated by the B3LYP/6 31G(d) method. For [M+Na] + complexes, the formation energies are much lower (and differ from one another to a much lesser extent), while the dissociation energies are much higher, than the corresponding energies of the [M+H] + complexes. Na + cation shows a lower selectivity toward localization at functional groups in molecules com pared to H + . Key words: quantum chemical calculations, B3LYP/6 31G(d) method, mass spectromet ric studies, fragmentation of [M + Na] + and [M + H] + ions.The electrospray ionization (ESI) technique has been effectively used in organic mass spectrometry in the last two decades. 1 The method allows fluid samples to be in troduced into a mass spectrometer, which signifcantly enhances the potential of mass spectrometry in studies of low volatile substances and high molecular weight com pounds. 2 Therefore, significant increase in interest in com bined quantum chemical/ESI mass spectrometric studies of the structure and properties of ionic complexes formed under these conditions (see Refs 3-10) is not surprising. Indeed, the results of ab initio and semiempirical quan tum chemical calculations make it possible to gain a deeper understanding and in some cases to bridge the gap that is due to unavailability of mass spectrometry data owing to experimental limitations.Conventionally, products generated under the ESI conditions include [M + H] + and [M + Na] + ions. The detection conditions can be chosen in such a manner that the former or the latter, or both types of ions are formed. Ions generated under the ESI conditions are very stable and the mass spectra of the compounds studied almost do not exhibit fragment ion peaks. The fragment ions are

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Electrospray ionization ion‐trap multistage mass spectrometric study of sodium cationized aldobiuronic and pseudoaldobiuronic acid derivatives

Cited by 4 publications

References 19 publications

Positive electrospray ion trap multistage mass spectrometric fragmentation of synthetic analogs of saccharide part of lipopolysaccharides of Vibrio cholerae O:1

Positive electrospray ion trap multistage mass spectrometric fragmentation of synthetic analogs of saccharide part of lipopolysaccharides of Vibrio cholerae O:1

Current literature in mass spectrometry

Quantum chemical analysis of possible fragmentation of [M + H]+ and [M + Na]+ complexes of monosubstituted methane, cyclohexane, and benzene derivatives in mass spectrometric studies

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