3C-O2-1445 PDF
Utility of Energy-Resolved Tandem Mass Spectrometry in Identification of Isomeric Small Molecules: Isomeric C4 Amino Acids
Breakdown diagrams obtained by energy-resolved (ER) MS/MS experiments would be useful for isomer differentiation. For example, Thr and allo-Thr are clearly distinguishable based on the differences in their breakdown diagrams. Energy dependence of each fragmentation channels is considered to be connected to the landscape of each channel's chemistry. Consequently, ER-MS/MS data would be quite useful for isomer differentiation of small molecules, for which numbers of observable product ions are limited and isomer differentiation would be necessary to rely on relative intensities of observed peaks. A few isomeric C4 Amino acids and hydroxyl amino acids were chosen as models and the validity of the concept was tested. Rationalization of structure-energy relationship was attempted by using molecular modeling. Collision gas and platform dependence of ER-MS/MS experiments are also examined.