For DrugBank 6.0, significant numbers of experimental MS/MS and EI-MS data for purified reference drug compounds have also been added to support analytical studies of drugs and drug metabolites. These include 34 069 experimental MS/MS spectra for 1943 drug compounds and 4666 experimental MS/MS spectra for 240 drug metabolites. These updates are visible under the ‘Spectra’ field in each DrugCard. We have also added 3390 experimental EI-MS spectra for 857 drugs and another 524 EI-MS spectra for 122 metabolites, respectively. Unfortunately, very little experimental reference NMR, retention index (RI) or retention time (RT) data exists for most drugs or drug metabolites. Likewise, not all drugs have high-quality experimental MS/MS or EI-MS data. As a result, for DrugBank 6.0 significant resources were placed into generating: (i) accurate MS/MS spectral predictions; (ii) accurate 1D 1H and 13C NMR spectral predictions; (iii) accurate retention index (RI) data and (iv) accurately predicted collision cross section (CCS) data for analyzing ion mobility spectroscopy (IMS) data (Table 3).
