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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F12%3A00384284%21RIV13-AV0-61388963
rdf:type
skos:Concept n8:Vysledek
dcterms:description
Despite the simplicity of the molecule, the site of single deprotonation of p-hydroxybenzoic acid upon electrospray ionization (ESI) has recently formed a subject of debate in this journal. By means of NMR experiments in solution and gas-phase studies employing ion-mobility mass spectrometry (IM-MS), the apparent controversy is resolved. It is shown that irrespective of the solvent the carboxylate tautomer is preferred in solution, while the opposite holds true for isolated ions in the gas phase. The tautomer distribution sampled in the gas phase very much depends on the actual solvent used in ESI, the pH value, as well as the total concentration. Moreover, the occurrence of gas-phase reactions in the course of the ESI process influences the tautomer ratio. Implications for correlations between ESI mass spectra and solution-phase chemistry are discussed. Despite the simplicity of the molecule, the site of single deprotonation of p-hydroxybenzoic acid upon electrospray ionization (ESI) has recently formed a subject of debate in this journal. By means of NMR experiments in solution and gas-phase studies employing ion-mobility mass spectrometry (IM-MS), the apparent controversy is resolved. It is shown that irrespective of the solvent the carboxylate tautomer is preferred in solution, while the opposite holds true for isolated ions in the gas phase. The tautomer distribution sampled in the gas phase very much depends on the actual solvent used in ESI, the pH value, as well as the total concentration. Moreover, the occurrence of gas-phase reactions in the course of the ESI process influences the tautomer ratio. Implications for correlations between ESI mass spectra and solution-phase chemistry are discussed.
dcterms:title
Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures? Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures?
skos:prefLabel
Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures? Deprotonation of p-Hydroxybenzoic Acid: Does Electrospray Ionization Sample Solution or Gas-Phase Structures?
skos:notation
RIV/61388963:_____/12:00384284!RIV13-AV0-61388963
n8:predkladatel
n9:ico%3A61388963
n3:aktivita
n7:I n7:Z
n3:aktivity
I, Z(MSM0021620857)
n3:cisloPeriodika
38
n3:dodaniDat
n4:2013
n3:domaciTvurceVysledku
n14:6236219 Schröder, Detlef
n3:druhVysledku
n11:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
130139
n3:idVysledku
RIV/61388963:_____/12:00384284
n3:jazykVysledku
n5:eng
n3:klicovaSlova
mobility-mass-spectrometry; 4-hydroxybenzoic acid; air/water interfase; DFT calculations; aqueous-solution; benzoic-acids
n3:klicoveSlovo
n10:aqueous-solution n10:mobility-mass-spectrometry n10:air%2Fwater%20interfase n10:benzoic-acids n10:4-hydroxybenzoic%20acid n10:DFT%20calculations
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[20FD58DFEE35]
n3:nazevZdroje
Journal of the American Chemical Society
n3:obor
n18:CC
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n4:2012
n3:svazekPeriodika
134
n3:tvurceVysledku
Schröder, Detlef Roithová, J. Buděšínský, Miloš
n3:wos
000309099700047
n3:zamer
n12:MSM0021620857
s:issn
0002-7863
s:numberOfPages
9
n19:doi
10.1021/ja3060589