Structural Characterization of Nitazene Analogs by Mass Spectrometric Methods

This dataset includes Excel spreadsheets with the raw data from four studies that were completed as part of a National Institute of Standards and Technology (NIST), United States Department of Commerce (DOC), Measurement Science and Engineering (MSE) research grant (Award No. 60NANB23D092). The data were derived from the following studies: 1) electron ionization-mass spectrometry (EI-MS) characterization of 43 nitazene analogs, 2) electrospray ionization tandem mass spectrometry (ESI-MS/MS) characterization of 43 nitazene analogs, 3) a comparison of all ions fragmentation (AIF), in-source collision-induced dissociation (IS-CID), and collision-induced dissociation (CID) activation for 18 nitazene analogs analyzed with direct analysis in real time mass spectrometry (DART-MS), and 4) the characterization of oxygenated species for 18 nitazene analogs observed with DART-MS with both helium and nitrogen source gases. This data can be used for building EI, ESI, or DART mass spectral libraries and/tools for nitazene analog identification, to perform comparisons of query EI, ESI, or DART mass spectra, or be further analyzed to gain new insights into the mass spectral behavior of nitazene analogs.