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Agilent METLIN Personal Metabolite Database
Identifying metabolites is a key step in untargeted metabolomic
experiments. Metabolite database searches using accurate-mass MS
information can greatly improve metabolite identification by significantly
narrowing the list of possible identities. The METLIN metabolite database,
compiled by the Center for Mass Spectrometry at The Scripps Research
Institute, is one of the most-comprehensive metabolite databases in the
world today. It includes masses, chemical formulas, and structures for over
15,000 endogenous and exogenous metabolites, and di- and tri-peptides.
Agilent Technologies is the exclusive provider of the METLIN Personal
metabolite database, which can reside on your local PC, facilitating faster,
easier, multicompound searching for high-volume research. Searches are
private, and you can add proprietary compounds to the METLIN Personal
database. The database software seamlessly integrates with Agilent's
other software tools for LC/MS metabolomics to expand your knowledge
of your metabolomic samples.
Product Note
A wealth of metabolite information
The METLIN metabolite database is oneof the most comprehensive metabolitedatabases in the world today. It includesmasses, chemical formulas, and struc-tures for over 15,000 endogenous andexogenous metabolites, and di- andtripeptides. Most compounds are anno-tated with both a chemical formula andstructure. Many compound entries alsoinclude CAS, HMD, or KEGG numbersand web links to the respectivePubChem, Human MetabolomeDatabase, and Kyoto Encyclopedia ofGenes and Genomes database entries,making it easy for you to find additionalinformation.
Greater power and security withyour personal copy of the database
The METLIN metabolite database isavailable to the public online(http://metlin.scripps.edu), for metabo-lite searches, but installing the METLINPersonal metabolite database on yourlocal PC provides many advantages. You can:
• Search more quickly
• Search an almost unlimited number ofcompounds at one time
• Add retention times to databaseentries and use retention times as asearch criterion
• Add proprietary compounds to thedatabase
• Create entries for metabolites labeledwith stable isotopes
• Add unmatched masses to the databaseand track these unknown metabolitesacross experiments
Powerful database searching for easier metabolite identification
Agilent METLIN Personal Metabolite Database
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Fast, powerful, and convenientsearches
The METLIN Personal metabolite databasesoftware makes searching easy. You cansearch on a single compound or on anearly unlimited number of compounds inbatch mode. You can search by:
• Mass only
• Mass and retention time
• Retention time only
You can also perform informationalsearches based on:
• Keyword
• Molecular formula
• Compound name
• KEGG, CAS, HMP, or METLIN number
Flexible single-compound searches
Single-compound searching is commonlyused to identify an ion observed duringan analysis. Mass searches are mostcommonly used due to the specificity ofaccurate-mass measurements. A massmatch with a metabolite in the database,however, does not necessarily provide aconclusive identification. The ability toadd the LC retention times of standardsto metabolite entries in the database andthen searching using both parameterscan provide you with a more confidentidentification.
Productive batch searching andsummary
The METLIN Personal metabolitedatabase gives you the power toautomatically search an almostunlimited number of compounds atonce. This vastly increases productivitycompared to manual searching ofindividual masses, and is essential forfast, productive research.
Once a batch search is completed, anexportable batch summary report iscreated. It lists the best database matchfor each submitted mass. The resultscan be printed and/or saved foradditional analyses such as pathwayinvestigation. You can also update thedatabase with retention times aftercompound assignment.
Batch searching increases productivity and the batch summary report makes it easy to review, save, and export results.
www.agilent.com/chem/metlin 3
Customize your database forgreater productivity
For maximum effectiveness, you cancustomize your METLIN Personalmetabolite database to match your analytical needs. You can:
• Add proprietary compounds – includingstructures if a molfile exists for thecompound
Product Note
• Create custom entries for isotopicallylabeled metabolites by specifying thenumber and type of isotopes
• Generate subsets of the database toeliminate entries irrelevant to yourresearch and make searches evenfaster
• Assign chromatographic retentiontimes to metabolites for greaterspecificity and higher confidence
Additions you make to your METLINdatabase remain private, eliminatingconcerns related to proprietary com-pounds and intellectual property.
You can customize your METLIN Personal metabolite database by adding informationsuch as chromatographic retention times to current entries, or adding new entries,which can include chromatographic retention times and molecular structures frommolfiles.
Integration with other softwareincreases throughput and ease of use
Several Agilent software packages allowyou to directly initiate single-compoundor batch searches of the METLIN data-base. From the MassHunter qualitativeanalysis software, you can interactively orautomatically execute searches and auto-matically integrate the search resultswith the rest of the sample data (seefigure on page 4). You can also executesearches from MassHunter Profilingsoftware and save, edit, and export theresults. You can import results fromAgilent's GeneSpring MS statisticalanalysis software into the METLIN soft-ware for batch searching of compoundsthat have shown statistically significantvariations. Results of METLIN databasesearches are readily exported to otherdata analysis packages such as pathwaysoftware.
About Agilent Technologies
Agilent Technologies is a leading sup-plier of life science research systemsthat enable scientists to understandcomplex biological processes, determinedisease mechanisms, and speed drugdiscovery. Engineered for sensitivity,reproducibility, and workflow productivity,Agilent's life science solutions includeinstrumentation, microfluidics, software,microarrays, consumables, and servicesfor genomics, proteomics, andmetabolomics applications.
Searches of the METLIN Personal metabolite database can be initiated directly from MassHunter qualitative analysis software. As shown here, the search results canautomatically be integrated with the other qualitative information such as chromatograms, mass spectra, and the results of molecular formula generation. This inte-gration of results vastly simplifies data review.
For more information
Learn more:www.agilent.com/chem/metlin
Buy online:www.agilent.com/chem/store
Find an Agilent customer center in yourcountry:www.agilent.com/chem/contactus
U.S. and [email protected]
For Research Use Only. Not for use in diagnostic procedures.
Information is subject to change without notice.
© Agilent Technologies, Inc. 2007Printed in the USA December 31, 20075989-7712EN
Agilent METLIN Personal Metabolite Database
Total ion chromatogram
Compound identities from METLIN search
Reconstructed ion chromatogram
Reconstructed mass spectrum
Molecular formulas from molecularformula generation (MFG)
Molecular formulas fromMETLIN search
