ac300509h_si_001.pdf (590.61 kB)
Analysis of Synthetic Cannabinoids Using High-Resolution Mass Spectrometry and Mass Defect Filtering: Implications for Nontargeted Screening of Designer Drugs
journal contribution
posted on 2012-07-03, 00:00 authored by Megan Grabenauer, Wojciech L. Krol, Jenny L. Wiley, Brian
F. ThomasDetection of new designer drugs remains an analytical
challenge
because of the ability of manufacturers to rapidly substitute closely
related analogs for banned substances. Traditional targeted mass spectrometry
methods rely on library searches, known masses, or multiple reaction
monitoring (MRM) transitions and are therefore often unable to detect
or identify recently discovered or yet unreported designer drug analogs.
Here, high-resolution mass spectrometry in conjunction with mass defect
filtering is presented as a method for nontargeted analysis to detect
both known and novel analogs of designer drugs. The technique is applied
in depth to a family of designer drugs composed of indole-derived
synthetic cannabinoids closely related to JWH-018, a substance recently
controlled in the United States. A single mass defect filter with
a 50 mDa window encompasses over 80% of all currently published structures
in this family. Searching for precursor ions of common fragment ions
enables detection of compounds with mass defects that fall outside
the range of mass defect filter parameters. Application of a mass
defect filter to fragment ions prior to precursor ion searching increases
the breadth of analogs that can be detected. The combined approach
defines a broad-spectrum search for related molecules.