Integration of Molecular Networking and <i>In-Silico</i> MS/MS Fragmentation for Natural Products Dereplication

Allard, Pierre‐Marie; Péresse, Tiphaine; Bisson, Jonathan; Gindro, Katia; Marcourt, Laurence; Cuong Pham, Van; Roussi, Fanny; Litaudon, Marc; Wolfender, Jean‐Luc

doi:10.1021/acs.analchem.5b04804

Public

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication

Published in Analytical Chemistry • Feb 16, 2016

Authors:

Pierre‐Marie Allard

Tiphaine Péresse

Jonathan Bisson

Abstract

Dereplication represents a key step for rapidly identifying known secondary metabolites in complex biological matrices. In this context, liquid-chromatography coupled to high resolution mass spectrometry (LC-HRMS) is increasingly used and, via untargeted data-dependent MS/MS experiments, massive amo...

Subject

In silico

Chemistry

Fragmentation (computing)

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