title: Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database.
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.
authors: Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, La Jolla, California, USA.
authors: Zheng-Jiang
authors: ZJ
authors: Zhu
authors: Andrew W
authors: AW
authors: Schultz
authors: Junhua
authors: J
authors: Wang
authors: Caroline H
authors: CH
authors: Johnson
authors: Steven M
authors: SM
authors: Yannone
authors: Gary J
authors: GJ
authors: Patti
authors: Gary
authors: G
authors: Siuzdak
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods; D019295:Computational Biology; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000379:methods; D055432:Metabolomics / Q000379:methods*; D012984:Software
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