Designer Drug Identification
Presently, the Identification Key only includes: alkoyl indoles, naphthoyl indoles, and benzoyl indoles ... soon naphthoyl pyrroles.
The Identification key is developed by projecting anticipated ions for standard GC/MS spectra. It functions admirably for most analogs, but not so well for others. Notes and further discussion will be provided.
A simple table similar in form to old fashioned mass spectrometry "eight peak index" is provided. The index is small and limited to known spectra.
A plethora of designer drugs are encountered by medical and forensic analyses which are not in current mass spectral libraries and a means to quickly identify these compounds needs to be established. This project includes emerging synthetic cannabinoids, stimulants, and hallucinogens. This project will allow for the identification of candidates for suspect compounds from mass spectrometry data. Projected mass spectrometry information for thousands of compounds that are not known to be synthesized are included. This is an ongoing project and content will continue to grow. Anabolics, analgesics, and other drug classes are not included at this time.
The list of compounds included in this database are narrowed by using traditional Structure Activity Relationships (SAR) and Computational Quantitative Structure Activity Relationships (QSAR). SAR and QSAR enables prediction of new designer drugs that one might possibly encounter in the future. SAR and QSAR enable the exclusion of a very large number of possible analogs that are unlikely to have application as drugs of abuse and so are unlikely to be encountered in drug screens. Furthermore, some limitations to this list are established based on analogs actually encountered in medical or forensic labs. Many other analogs could be encountered in the future.
Projected spectra are based on experimental results from standard quadrupole 70eV electron impact mass spectra with instruments tuned for spectra consistent with standard spectral libraries. Projected spectra information can be extrapolated to other forms of mass spectrometry data such as LC/MS, DART, or ion trap.
Resources for Spectra
Notes for synthetic cannabinoids
Notes for stimulants
Notes for hallucinogens
Information provided as an aid to identification only. If possible, check other sources for experimentally obtained spectra followed by confirmation with standard. Accuracy of information is not guaranteed. User of this information assumes all liability for use of this information.
All material copyright 2011-2012