Identification of Potential Metabolites of Pharmaceutical Residues Detected in an Environmental Water Sample

Using UPLC/MS^E, in combination with UNIFI, an integrated scientific information system, it is now possible to screen for the presence of PPCPs, their adducts, and potential metabolites in a routine laboratory environment. In recent years, there has been increasing concern regarding the presence of pesticides, pharmaceuticals, and personal care products (PPCPs) in water bodies throughout the world. A greater demand is being placed on techniques not only used to screen for these compounds, but to screen for the presence of their metabolites.

Data obtained from a non-targeted acquisition on a high resolution mass spectrometer can be used to target a theoretical unlimited number of compounds. Moreover, information rich datasets collected using UPLC/MS^E can be used to reduce the large number of false detects that arise when targeting a large number of compounds verses accurate mass as a sole point of contaminant identification. MS^E provides accurate mass measurements for both precursor and fragment ion information in a single experiment by alternating scans between low and high collision energies. In combination with UNIFI, an integrated scientific information system, it is now possible to screen for the presence of PPCPs, their adducts, and potential metabolites in a routine laboratory environment.

Previous work presented described the use of the Waters Screening Platform Solution in combination with Waters¹ toxicology library to initially screen a local well water sample for the presence of a large number (>1000) of PPCPs, pesticides and drugs of abuse. In this application note we have processed the same dataset with the metabolite identification aspect of the integrated software system to isolate known and potential metabolites of the confident screening matches in the dataset. Once discovered, metabolites were made available for future screening experiments by adding the detection results (retention time and identified fragment ions) into a scientific library.

Click here to view the Screening Platform Solution with UNIFI video.