Data for "Boyce Matthew, Favela Kristin A., Bonzo Jessica A., Chao Alex, Lizarraga Lucina E., Moody Laura R., Owens Elizabeth O., Patlewicz Grace, Shah Imran, Sobus Jon R., Thomas Russell S., Williams Antony J., Yau Alice, Wambaugh John F. Identifying xenobiotic metabolites with in silico prediction tools and LCMS suspect screening analysis. Frontiers in Toxicology, 5, 2023 https://www.frontiersin.org/articles/10.3389/ftox.2023.1051483 10.3389/ftox.2023.1051483, 2673-3080. This dataset is associated with the following publication: Boyce, M., K. Favela, J. Bonzo, A. Chao, L. Lizarraga, L. Moody, E. Owens, G. Patlewicz, I. Shah, J. Sobus, R. Thomas, A. Williams, A. Yau, and J. Wambaugh. Identifying xenobiotic metabolites with in silico prediction tools and LCMS suspect screening analysis. Frontiers in Toxicology. Frontiers, Lausanne, SWITZERLAND, 5: 1051483, (2023).