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In silico物性パラメータによるLC-ESI-MS適用性予測
Suitable selection of the ionization method which depends on the physicochemical properties of analyte is important in molecular weight (MW) measurement by MS. Although ESI is widely used in LC/MS analysis, details of the relationship between ESI and physicochemical properties of analyte are not sufficiently clear. In order to construct the effective and practical workflow for MW measurement by LC-ESI-MS, prediction of applicability for LC-ESI-MS was investigated using in silico physicochemical parameters focused on acidity/basicity (pKa/pKb) and hydrogen bonding ability (topological polar surface area: tPSA). The results showed that its range could be illustrated as “Prediction map of applicability for LC-ESI-MS”. We established the simplified prediction map by the use of comprehensible parameters such as pKa/pKb and tPSA for LC/MS users. This prediction map is a practical and useful tool in constructing effective workflow for MW measurement.