Drug plus - a pharmaceutical LC-MS/MS spectral database

Two data records are presented here: "GNPS_MASSBANK_PROCESSED_POS_CONSENSUS1.RData" is a precompiled database combining GNPS and MassBank, it contains high resolution reference MS/MS spectra of metabolites, nature products, drugs and contaminants. "Drug_Plus" is a LC-MS/MS spectral database of 1,959 drug substances and their potential drug impurities/degradants (1,600). Drug_Plus can be downloaded in RData (R object, can be used directly as input library for meRgeION), mgf (mascot generic format used in GNPS) and NIST msp format (used for MassBank). Drug structures, chemical classes, and experimental details of database items can be found in lib_consensus_metadata.csv.