Bruker HMDB Metabolite Library 2.0

Contains more than 6000 MS and MS/MS spectra as well as meta information from >800 reference standards from the ''Human Metabolome Database HMDB'' (http://www.hmdb.ca/)

Covers metabolites found in urine, blood, other biofluids and cell extracts

Acquired on Bruker impact series QTOF high resolution MS using varying collision energies (CE) of 10, 20, 30, 40 eV and 20-50 eV

Spectra measured in ESI positive, negative, or both modes

Manually inspected to remove noisy spectra as well as contaminant peaks

Meta information includes InCHi, SMILES, CAS ID, Synonyms, as well as database IDs and hyperlinks to HMDB, PubChem, ChemSpider, ChEBI, BioCyc and others

For > 600 metabolites, retention times are provided for the ''T-ReX LC-QTOF solution'' workflow