Quantitative electrospray ionization efficiency scale: 10 years after

Abstract

The ESI ionization efficiency of a compound by protonation is mainly affected by three factors: basicity (expressed by pK_aH in water), molecular size (expressed by molar volume or surface area), and hydrophobicity of the ion (expressed by charge delocalization in the ion or its partition coefficient between a water-acetonitrile mixture and hexane). The presented models can be used for tentative prediction of logIE of new compounds (under the used conditions) from parameters that can be computed using commercially available software. The root mean square error of prediction is in the range of 0.7-0.8 log units.