Benefits of Trapped Ion Mobility Mass spectrometry (TIMS) for metabolite identification with Mass-MetaSite data processing

We also will show how Mass-MetaSite software for metabolite identification seamless integrates with timsTOF for metabolite identification generating quality data.

Mass-MetaSite is a program able to perform metabolite identification automatically without human intervention starting from the timsTOF data and the structure of the parent molecule.

The process has 2 steps: in the first step the chromatographic peaks related to the compound of interested are found and several quality parameters are measured (area, accuracy, signal/blank ratio, isotope pattern similarity). In the second step MS and MS/MS data is extracted for each chromatographic peak found, using CCS filtering when ion mobility information is provided. This information is used to perform a comparison based upon fragmentation assignment. At the end of the process the user gets a list of peaks with their quality measurements and a structural interpretation for each peak.

All these analysis are done at sample level, but then the data for an experiment with multiple samples like in cytochrome reaction phenotyping, species comparison or kinetic analysis can be consolidated in a single interpretation using the WebMetabase application, enabling a number of tools to compared experiments done with the same compound at different times or compare Met ID results for a congeneric series of compounds. We will demonstrate this application using PASEF® DDA data from a timsTOF instrument for 2 different compounds.

Presenter: Prof. Dr. Ismael Zamora Rico, (Scientific Director, Lead Molecular Design, S.L., Spain)

Prof. Dr. Zamora has been working for 10 years on the prediction of ADME during more than 20 projects for several pharmaceutical companies and has contributed to the development to the MetaSite and Shop software that are distributed by Molecular Discovery. His specialties are ADME prediction, ADME consultancy, Drug Design and Programming.

Presenter: Eric van Beelen, Ph.D. (Business Development Manager Pharmaceuticals Market, Bruker Daltonics)

Eric holds a Ph.D. in Analytical Chemistry where he worked in the group of Nico Nibbering and Chris de Koster. He has several years of experience in the pharmaceutical laboratory where he has been responsible for ADME/DMPK studies such as drug metabolism and bioanalysis. Currently he is as business development manager responsible for the Pharmaceuticals Market in EMEA.