04 Jun Towards a m/z unlimited algorithm for peptide and protein structure elucidation.

Fabien Fontaine (1,2), Ismael Zamora (1,3), Christopher Kochansky (4)
1. Lead Molecular Design, S.L., Sant Cugat del Valles, Barcelona; 2.Molecular Discovery, Ltd London, UK; 3.Pompeu Fabra University, Barcelona, Spain; 4. Merck & Co,West Point, USA

Software solutions for small molecule metabolite identification is a well established approach that is used in most
of the pharmaceutical industry for discovery and development. But in the case of peptide metabolite identification,
they are typically limited to proteomic type of approach or for natural aminoacids. Recently, we have developed a
solution for peptide structure elucidation for both peptide and synthetic derivatives that can process non-natural
aminoacids and/or cyclic peptide, but it was limited to the detection of the monoisotopic mass, making this
solution practical for peptide with a molecular weight lower than 4500. We present here the expansion of this
methodology in order not to depend on the detection of the monoisotopic ion, therefore detect molecules of any
size.