Fig. 5: Identification of documented xenobiotic exposures.
From: Large scale enzyme based xenobiotic identification for exposomics
Extracted ion chromatograms of blood pharmacokinetic data from mice (black) that received bupropion show a–c bupropion, hydroxybupropion, and hydrobupropion are detected at the same accurate mass m/z and retention time as S9-enzyme generated metabolites (red). These metabolites were not detected in a control sample (blue). Extracted ion chromatograms of plasma collected from an individual (black) taking bupropion shows d–f bupropion, hydroxybupropion, and hydrobupropion are detected at the same accurate mass m/z and retention time as enzyme-generated metabolites (red). g Co-occurrence of bupropion with its expected metabolites only in the samples with documented bupropion use. Relative abundance values were colored across each row using the maximum observed peak intensities (red) and minimum observed peak intensities (blue) for a particular metabolite. h–k Pathway-level biotransformation networking of parent xenobiotics shows expected metabolites with characteristic mass shifts (above red edge) are correlated (Partial least squares regression R value shown below red edge) with parent xenobiotic.
