Theoretical collision cross section ('CCS') in experimental design

摘要

A method of mass spectrometry comprises: predicting 1 one or more first reaction products which may result from subjecting an analyte to one or more reactions of interest; calculating, modelling or predicting 2 one or more first masses or mass to charge ratios (m/z) and one or more first ion mobility values, collision cross sections (CCS) or interaction cross sections of some first reaction product ions which may be generated from the one or more first reaction products under first conditions; calculating, modelling or predicting one or more second masses or mass to charge ratios and one or more second ion mobility values, collision cross sections or interaction cross sections of at least some second reaction product ions which may be generated from the one or more first reaction products under second different conditions; generating third ions from a sample under the first conditions; generating fourth ions from the sample under the second conditions; experimentally determining or measuring 3 one or more third masses or mass to charge ratios and one or more third ion mobility values, collision cross sections or interaction cross sections of at least some of the third ions; experimentally determining or measuring one or more fourth masses or mass to charge ratios and one or more fourth ion mobility values, collision cross sections or interaction cross sections of at least some of the fourth ions; and comparing the theoretical and measured values in order to determine 4 the presence or absence of particular reaction products of interest in the sample. An apparatus for mass spectrometry which uses said method is also presented. The system may be useful in metabolite identification.