For the mass difference method, a total of 203 TP, 10 FN, and 13 FP cases were found, corresponding to an average TP r and FD r of 96.3 and 4.8%. For these cases, all FNs were caused by a mass error larger than 0.01 Da and all FPs were caused by the same reason as the FP of the classification model. Across multiple datasets a signal at 304.182 m/z was identified as an isotopologue of codeine, for which the monoisotopic mass was 300.159 m/z.