Introduction

METLIN is a metabolite database for metabolomics containing over 15,000 structures, it is also represents a data management system designed to assist in a broad array of metabolite research and metabolite identification by providing public access to its repository of current and comprehensive mass spectral metabolite data.

News/Updates

Both Metlin and XCMS are updated on a monthly basis. For more information on XCMS please visit the XCMS page at http://masspec.scripps.edu/xcms/

Database

Metabolite Data: An annotated list of known metabolites and their mass, chemical formula, and structure is readily available on the METLIN website. Each metabolite is conveniently linked to outside resources such as the the Kyoto Encyclopedia of Genes and Genomes (KEGG) for further reference and inquiry. A user platform for cross-correlation between metabolite data and spectra data from LC/MS (liquid chromatography-mass spectrometry) and FTMS (Fourier Transform Mass Spectrometry) is included. The list is expanding continuously as more metabolite information is being deposited and discovered.

METLIN allows for customizable searches of metabolite data based on user-selected parameters, including, but not limited to, biofluid type, disease, gender, and age. Also available are chemical substructure and similarity searches. Users may limit their searches to a specific mass and retention range. Approximately 400-1200 LC/MS peaks are externally generated for every biological sample. For further local analysis, identified peak lists from each dataset can be downloaded from the website. To aid users, search results can be visualized with plotting options that include colorized 3-dimensional LC/MS plots, scatter plots and histograms, with the added feature of color-coding of mass values based on different parameters.

Statistics

LC/MS Analyses:	216
Metabolites:	24664
Metabolite MS/MS Spectra
Positive Mode:	720
Negative Mode:	711
Total Metabolites with MSMS	1069
Total MSMS spectra:	5724

Credits

The METLIN Metabolite Database is a collaborative effort between the Abagyan Group and the Center for Mass Spectrometry at The Scripps Research Institute.