• Mass-MetaSite™ software and the described workflow proved to be a suitable, less laborious and time consuming procedure compared to manual data evaluation.• The described approach can be helpful for updating screening methods with metabolite information.• Having metabolites included in screening methods is necessary when dealing with analytes that are extensively metabolized such as synthetic cannabinoids.• Identification of metabolites along with parent compounds can serve as a plausibility check and may help in estimating the time of the last drug uptake.