Our results show that performance of the QCxMS and xTB methods vary significantly across the diverse dataset. Only few chemical groups are predicted with sufficient accuracy (e.g., pyrenes, phenanthrenes, benzofuranes, benzodioxins and benzimidazoles and biphenyls and derivatives, totaling 75 molecules) for direct use in spectral matching based annotation workflows i.e. average spectral similarity scores above 800. In particular, for the vast majority of analytes, even the most abundant ions were not accurately predicted i.e. wrong m/z, limiting the current potential to incorporate predicted spectra into suspect annotation workflows.