05 Jun Automatic calculation and layout of MS/MS fragmentation pathways.

Ismael Zamora(1), Blanca Serra(1), Luca Morettoni (2)
1. Lead Molecular design, S.L, Spain; 2. Molecular Discovery, Ltd (UK)

Introduction In the present work an automatic way to produce a fragmentation pathway of a product of interest is presented. The system uses the MassMetasite and WebMetabase suite to analyze the HPLC-HRMS data of the product and assign compatible structures to the fragments observed in the compound analysis. Then the fragments are layouted automatically in the fragmentation tree using their structural assignment. Methods HPLC-HRMS data from metabolic incubations is analyzed using MassMetasite and the program automatically assigns fragments to the Mass peaks of the registered parent compound MSn spectrum. In the present work those structures have been used to build automatically the fragmentation pathways, basing the algorithm on the mappings of the atoms between the fragment structures and the parent compound structure. Preliminary Data The fragmentation pathway of a compound is part of the in-depth analysis of the compound behavior in the Metabolism Identification studies. This pathways help to understand not only the structural assignment of the compound itself but are also used to assign the observed peaks in the drug related materials detected in the experiment analysis, and therefore are important for the structure elucidation of those peaks. When an experiment data is analyzed using MassMetasite, the program automatically assigns fragments to the Mass peaks of the registered parent compound MSn spectrum. We have used those structures to build automatically the fragmentation pathways, basing the algorithm on the mappings of the atoms between the fragment structures and the parent compound. The proposed pathway image includes the molecular ion structure, the structures of the fragments with their m/z and the mass-change between fragments when a relationship (arrow) is drawn between fragments. In a first stage the proposed pathway can be rearranged or the parenting relationships can be revised before re-plotting the pathway image, then those images can be saved in the database for further reference. Novel Aspect The automatic creation of the fragmentation pathway using the data acquired in Metabolic incubation experiments.