Suspect screening of exogenous compounds using multiple reaction screening (MRM) profiling in human urine samples

Area of Science:

• Environmental chemistry
• Analytical chemistry
• Toxicology

Background:

• Industrial chemicals are widespread in the environment, necessitating methods to detect human exposure.
• Rapid screening of exogenous compounds in biofluids is crucial for initial exposure assessment and guiding further analysis.

Purpose of the Study:

• To propose and evaluate a suspect screening workflow using multiple reaction monitoring (MRM) profiling for detecting exogenous compounds in human urine.
• To assess the utility of MRM profiling as a first-pass analysis for identifying potential chemical exposures.

Main Methods:

• A suspect screening workflow utilizing multiple reaction monitoring (MRM) profiling was developed.
• The workflow analyzed 12 human urine samples using 310 MRMs linked to 87 compounds from the METLIN database.
• Product ion scans and liquid chromatography-tandem mass spectrometry (LC-MS/MS) were used for identification and confirmation.

Main Results:

• The MRM profiling detected 11 MRMs corresponding to five different exogenous compounds.
• Suspect screening suggested the presence of metformin, metoprolol, acetaminophen, paraxanthine, and acrylamide.
• LC-MS/MS confirmation validated the presence of four of the five targeted compounds.

Conclusions:

• The proposed MRM profiling workflow is an effective first-pass technique for surveying exogenous compounds in human urine.
• This method can efficiently guide the selection of suspect compounds for more targeted and time-consuming quantification analyses.
• The workflow aids in the initial detection of chemical exposure and supports environmental health monitoring.