Constant innovation in the creation of new psychoactive substances (NPS) means that new, potentially harmful substances are frequently entering the market, making it crucial to stay ahead in identification. The ability to confirm unknown chemical identities quickly and accurately is critical for law enforcement, security, and public safety. High-resolution tandem mass spectrometry (HR-MS/MS) and innovative data processing offer detailed insights into known drug targets and the detection of unexpected compounds. This study employs MetaboScape, a specialized software, for nontarget processing of HR-MS/MS data, facilitating the identification of NPS in seized powders. MetaboScape’s optimized workflow covers elemental formula calculation and structural confirmation, ensuring robust compound identification. The study showcases MetaboScape’s effectiveness in identifying Modafiendz, a fluorinated analog of the controlled substance modafinil, in a seized powder.