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Nat Protoc. 2013 Mar;8(3):451-60. doi: 10.1038/nprot.2013.004. Epub 2013 Feb 7.

Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database.

Author information

1
Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, La Jolla, California, USA.

Abstract

Untargeted metabolomics provides a comprehensive platform for identifying metabolites whose levels are altered between two or more populations. By using liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS), hundreds to thousands of peaks with a unique m/z ratio and retention time are routinely detected from most biological samples in an untargeted profiling experiment. Each peak, termed a metabolomic feature, can be characterized on the basis of its accurate mass, retention time and tandem mass spectral fragmentation pattern. Here a seven-step protocol is suggested for such a characterization by using the METLIN metabolite database. The protocol starts from untargeted metabolomic LC-Q-TOF-MS data that have been analyzed with the bioinformatics program XCMS, and it describes a strategy for selecting interesting features as well as performing subsequent targeted tandem MS. The seven steps described will require 2-4 h to complete per feature, depending on the compound.

PMID:
23391889
PMCID:
PMC3666335
DOI:
10.1038/nprot.2013.004
[Indexed for MEDLINE]
Free PMC Article

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