In conclusion, by considering the unique aspects of impurity generation we made significant breakthroughs in the de novo elucidation of impurities from MS/MS spectra. This advancement holds particular relevance in the pharmaceutical industry, where impurity characterization is essential for optimizing manufacturing processes, understanding degradation pathways, ensuring drug substance stability, maintaining quality control, and achieving regulatory compliance. Our model aims to enhance the efficiency of drug substance development-a process that typically spans five to ten years-and mitigate its cost. By incorporating impurity elucidation earlier in the process, we aim to alleviate the workload of analytical chemists and facilitate semi-automated elucidation workflows.