The Bruker MetaboBASE Personal Library was generated in collaboration with Professor Gary Siuzdak from the Scripps Center for Metabolomics in La Jolla, California, USA and is available from Bruker.
Well known metabolomic researchers, Prof. Gary Siuzdak and Dr. Paul Benton were instrumental in assembling the MS/MS spectra of over 13,000 compounds which have been acquired from Bruker QTOF instruments.
Data for the Bruker MetaboBASE Personal Library was obtained from synthetic or isolated standards, including di- and tri-peptides, in addition to endogenous and exogenous metabolites. All spectra were measured in positive and negative mode using collision energies at different collision energies, and poor-quality spectra were discarded.
Library content is queried using the Bruker Compass LibraryEditor which runs on local PCs and provides private search capabilities. Additionally, the LibraryEditor is designed to let you create custom libraries of proprietary compounds plus it also lets you export to an ASCII format so you can share your data with colleagues in an open source format.
Supplemental spectral data includes InCHi, SMILES, and CAS identifiers and synonyms for most substances. Database IDs and hyperlinks to external databases, including HMDB, KEGG*, and PubChem let you quickly bring identified metabolites into a biological context.