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J Nat Prod. 2013 Sep 27;76(9):1686-99. doi: 10.1021/np400413s. Epub 2013 Sep 11.

Molecular networking as a dereplication strategy.

Author information

1
Department of Chemistry & Biochemistry, University of California San Diego , La Jolla, California 92093, United States.

Abstract

A major goal in natural product discovery programs is to rapidly dereplicate known entities from complex biological extracts. We demonstrate here that molecular networking, an approach that organizes MS/MS data based on chemical similarity, is a powerful complement to traditional dereplication strategies. Successful dereplication with molecular networks requires MS/MS spectra of the natural product mixture along with MS/MS spectra of known standards, synthetic compounds, or well-characterized organisms, preferably organized into robust databases. This approach can accommodate different ionization platforms, enabling cross correlations of MS/MS data from ambient ionization, direct infusion, and LC-based methods. Molecular networking not only dereplicates known molecules from complex mixtures, it also captures related analogues, a challenge for many other dereplication strategies. To illustrate its utility as a dereplication tool, we apply mass spectrometry-based molecular networking to a diverse array of marine and terrestrial microbial samples, illustrating the dereplication of 58 molecules including analogues.

PMID:
24025162
PMCID:
PMC3936340
DOI:
10.1021/np400413s
[Indexed for MEDLINE]
Free PMC Article

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