Desorption/ionization efficiencies of triacylglycerols and phospholipids via EASI‐MS |
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| Authors: | A M A P Fernandes G D Fernandes D Barrera‐Arellano G F de Sá R D Lins M N Eberlin R M Alberici |
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| Institution: | 1. ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas – UNICAMP, , Campinas, 13083‐970 SP, Brazil;2. Fats and Oils Laboratory, Faculty of Food Engineering, University of Campinas – UNICAMP, , Campinas, 13083‐970 SP, Brazil;3. Department of Fundamental Chemistry, Federal University of Pernambuco, , Recife, 50740‐560 PE, Brazil |
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| Abstract: | Knowledge of the major effects governing desorption/ionization efficiency is required for the development and application of ambient mass spectrometry. Although all triacylglycerols (TAG) have the same favorable protonation and cationization sites, their desorption/ionization efficiencies can vary dramatically during easy ambient sonic‐spray ionization because of structural differences in the carbon chain. To quantify this somewhat surprising and drastic effect, we have performed a systematic investigation of desorption/ionization efficiencies as a function of unsaturation and length for TAG as well as for diacylglycerols, monoacylglycerols and several phospholipids (PL). Affinities for Na+ as a function of unsaturation level have also been assayed via comprehensive metadynamics calculations to understand the influence of this phenomenon on the ionization efficiency. The results suggest that dipole–dipole interactions within a carbon chain tuned by unsaturation sites govern ionization efficiency of TAG and PL. Copyright © 2014 John Wiley & Sons, Ltd. |
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| Keywords: | lipids triacylglycerols phospholipids desorption/ionization efficiency easy ambient sonic‐spray ionization molecular dynamics simulation |
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