v1.0.0.0

Data release 1.0.0.0

Annotations, including retention times, observed adducts/ions and MS2 spectra, for ~ 230 standards measured with the HILIC HPLC-MS setup of the Eurac Research Institute for Biomedicine (IfB). Sets of 10-15 standards were mixed and added in two different dilutions to a serum sample pool and data was acquired (3 replicates for low and high concentration, respectively) in LC-MS mode and high concentration samples in addition using LC-MS/MS with two different collision energies.

The data is provided as an SQLite database in the IonDb format of the CompoundDb R package. The ion annotation information can be extracted from the database using the ions() function, columns ion_rt, ion_mz, ion_exactmz, ion_adduct and polarity provide the annotation information, i.e. the observed retention time and m/z of the ions, the exact/theoretical m/z, the observed adduct and the polarity in which the ion was found. Compound annotations and MS2 spectra are also available in the database. A example use case analysis is provided in the attached html file create_reference_database.html.