A Software Solution Automatically Assigns Formulae for Construction of Fragmentation Pathways Accelerating Drug Elucidation with ESI-TOF

Application Note

Food & Environmental, Metabolomics Studies, Gen. Pharma & Chemistry

LCGC0308

OTOF

2008

Gabriela Zurek,1 Ilmari Krebs,1 Sebastian Götz,1 Holger Scheible,2 Stefan Laufer,2 Bernd Kammerer2 and Wolfgang Albrecht,3
1Bruker Daltonik GmbH, Bremen, Germany, 2Universität Tübingen, Tübingen, Germany, 3Merckle GmbH, Ulm, Germany.

LCGC Europe THEAPPLICATIONSBOOK March 2008

Abstract

SmartFormula 3D accelerates drug elucitation automatic formulae determination with ESI-TOF mass spectrometry

Apart from the molecular formula, accurate MS–MS spectra
from electrospray ionization hybrid quadrupole time of flight
(ESI-qQ-TOF) instruments add significant information to
characterize a compound. The determination of elemental
compositions of fragmentation products is also eased by the use of the SigmaFit algorithm.

A novel software tool to accelerate structure elucidation by
the combined determination of formulae from precursor and its
product ions is presented. The elucidation of the fragmentation
pathway of an inhibitor of the p38 MAP kinase family is
performed to demonstrate the principle.

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