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Third, we built a theoretical exact mass database including 202 accurate masses or molecular formulas, which could cover all structural possibilities of the NAs and their DPs. Comprehensively, the elemental composition of pseudomolecular ions, fragment ions, MS/MS spectra, and isotope pattern information were obtained from the full scan MS/data dependent-MS2 experiments and elucidated for identification of the candidates selected in the screening step. This strategy was successfully applied to the identification of unknown chemicals in