Gas-phase basicity of several common MALDI matrices measured by a simple experimental approach

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Author(s) Barylyuk, Konstantin, Fritsche, Lukas, Balabin, Roman M., Nieckarz, Robert, Zenobi, Renato
Publication Type Journal Items, Publication Status: Published
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Title Gas-phase basicity of several common MALDI matrices measured by a simple experimental approach
Author(s) Barylyuk, Konstantin
Fritsche, Lukas
Balabin, Roman M.
Nieckarz, Robert
Zenobi, Renato
Journal or Series Title Rsc Advances
Volume Number 2
Issue Number 5
Start Page 1962
End Page 1969
ISSN 2046-2069
Publication Place Royal Society of Chemistry
Publication Date 2012
Abstract We present a combined experimental and theoretical study to determine the gas-phase basicity of several relatively small organic molecules that are used as matrices in MALDI: alpha-cyano-4-hydroxycynnamic acid (alpha CHCA), ferulic acid (FA), 3-hydroxypicolinic acid (HPA), sinapinic acid (SA), and 2,4,6-trihydroxyacetophenone (THAP). Our simple and fast experimental approach utilizes the ability of an electrosonic spray ionization (ESSI) source to produce high densities of gas-phase ions at ambient conditions, so that their gas-phase thermochemical properties can be probed in a bracketing-like experiment at atmospheric pressure, with no need for high vacuum. The reaction between the analyte and reference bases is monitored by a commercial mass spectrometer. We determined the following GB values of the MALDI matrices studied: 908.1 +/- 0.8 (alpha CHCA), 863.8 +/- 8.0 (FA), 876.3 +/- 10.2 (HPA), 867.4 +/- 1.4 (SA), and 864.2 +/- 7.6 (THAP) kJ mol(-1). A good agreement between the experimentally measured and computationally predicted (DFT-B3LYP, G4MP2) gas-phase basicities for the studied compounds is found, except for alpha CHCA for which the calculations resulted in approximately 80 kJ mol(-1) lower GB. We attribute the observed discrepancy between the measured and calculated values to a gas-phase rearrangement of alpha CHCA into a heterocyclic aromatic isomer, 7-hydroxyquinoline-3-carboxylic acid (HQA). HQA is thermodynamically more stable and features higher GB than that of alpha CHCA (calculated at approximately 920 kJ mol(-1)). The gas-phase basicity values of THAP and HPA are reported for the first time.
DOI 10.1039/c1ra01117k
Additional Notes Received 17 November 2011, Accepted 18 November 2011, Published online 6 January 2012
Document Type Article
Publication Status Published
Language English
Assigned Organisational Unit(s) 03430
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NEBIS System Number 006752154
Source Database ID WOS-000300317700038
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  author = "Barylyuk, Konstantin and Fritsche, Lukas and Balabin, Roman M. and Nieckarz, Robert and Zenobi, Renato",
  title = "{G}as-phase basicity of several common {M}{A}{L}{D}{I} matrices measured by a simple experimental approach",
  journal = "Rsc Advances",
  year = 2012,
  volume = "2",
  number = "5",
  pages = "1962--1969",

E-Citations record created: Mon, 12 Mar 2012, 10:10:00 CET