Journal
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
Volume 20, Issue 24, Pages 3669-3673Publisher
JOHN WILEY & SONS LTD
DOI: 10.1002/rcm.2785
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We performed a systematic study using a set of compounds with different proton affinities (PAs) on the ionization in atmospheric pressure desorption/ionization on silicon mass spectrometry (AP-DIOS-MS). The compounds studied included various aromatic molecules of different sizes. The PAs of these compounds were calculated using ab initio and hybrid density functional theory calculations at the B3LYP/6-31G(d) level of theory. We observed that only compounds with relatively high PAs above a threshold value of 920-950 kJ/mol were efficiently ionized as protonated molecules under AP-DIOS conditions and produced very clean mass spectra. Copyright (c) 2006 John Wiley & Sons, Ltd.
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