Demonstration of Scalable Analytical Methods for the Screening of Emerging Forensic and Environmental Applications by UHPLC-TOFMS Equipped With a Novel and Automated Analyte Search Algorithm

The advantages for mass spectrometry (MS) testing platforms have previously been reported for both small molecule screening and peptide applications versus traditional ELISA methods at ppb levels. Of particular interest to this study is the emergence of MS as a means to monitor both synthetic designer drugs of abuse (e.g., bath salts, NBOMes, Krokodil, etc.) and emerging toxins in surface waters related to cyanobacteria and algae blooms. Time-of-flight (TOF) MS is ideal for these application, since analysts may not know the exact nature of analyte variables. Fast scanning TOFMS instruments offer identification by exact mass measurements, and when paired with chromatographic separation tools (e.g., LC, UHPLC) will provide data that is more informing versus many orthogonal qualitative techniques for non-targeted analysis. In this study, feasibility of this concept was determined by UHPLC-TOFMS. To maximize the utility of the UHPLC-TOFMS platform, a novel software package has been developed to allow for further interrogation of a case study data set without the need for further analytical method development or re-injection of the sample in selected examples. This novel innovation removes the common barriers associated with targeted analysis by LC-MS/MS applications. Both analytical drug screens and environmental surveillance methods can now be scaled post-analysis to facilitate monitoring applications. If time allows, the discussion will also include recent advances in instrumentation related to ambient ionization sources as well as the advantages of cold-EI-GC-MS for these applications. Preliminary data for this presentation was generated in collaboration with Illinois State University (Normal, Illinois), Boston University (Boston, Massachusetts), Lake Superior State University (Sault Ste. Marie, Michigan) and Wayne State University (Detroit, Michigan).