Mass Spectra of Designer Drugs 2012

Compounds classified as "Designer Drugs" have been synthesized for several decades. This is not a precise scientific term and should only be applied to those drugs that are synthesized from common chemicals and skillfully marketed under attractive, often exotic names.

Because of many designer drugs are novel or designed to evade detection, they can be overlooked or difficult to detect or characterize. The last decade has seen a proliferation of such substances, such that keeping abreast of this huge number of new drugs is a difficult task for forensic chemists and toxicologists. Compiled by a team originating from the Regional Departments of Criminal Investigation in Kiel, Hamburg, and Wiesbaden, Germany, Mass Spectra of Designer Drugs has been developed to help forensics and toxicology labs combat this epidemic.

Mass Spectra of Designer Drugs 2012 covers the entire range of designer drugs up to December 2011. Approximately 70% of the compounds covered in the Designer Drugs do not appear in either NIST 2011 or the Wiley Registry of Mass Spectral Data, 9th Edition.

Specifications:

Spectra

• Mass Spectra: 16,178
• Compounds: 13,420
• Structures: 16,178
• TSQ-spectra: 9,214
• GCQ-spectra: 1,233
• CI-spectra: 418
• HP-spectra: 1,104
• TRACE-spectra: 1,265
• GC/MS spectra: 15,991
• Direct insert mass spectra: 179
• Number of CAS numbers: 5,248 (32.4%)
• Number of measured Kovats Indices: 8,607 (53.2%)
• Number of indication information: 13,131 (81.2%)
• Number of verified MS:2034 (12.5%)
• Number of verified MS by independent measurement:3329 (20.6%)
• Average Peaks/Spectrum: 162.4
• Average Quality Index/Spectrum: 935.7
• Replicate Spectra (same interfacing/ionization mode/system): 240 <=(1.5%)

Compound Coverage

Compound coverage for individual compounds can be verified at www.compoundsearch.com:

• Amphetamines: 1125
• Methylenedioxyphenethylamines: 590
• Phenethylamines: 1555
• Tryptamines: 366
• Piperazines: 887
• Opiates: 253
• Fentanyles: 326
• Cathinones: 432
• Phencyclidines: 17
• Tropines: 102
• Indoles: 244
• Barbiturates: 75
• Cannabinoids: 213
• Cannabimimetics: 165
• Steroids: 140
• arylpropan-2-amines: 159
• arylbutan-2-amines: 413
• indane-2-amines: 46
• 1-aryl-2-nitro-ethenes: 42
• 1-aryl-2-nitroprop-1-enes: 65
• 1-aryl-2-nitrobut-1-ene: 44
• Benzaldehydes: 146
• Designer drug isomers: 899
• Derivatives: 4533
• Metabolites incl. derivatives: 3298
• Chemical warfare agents: 71
• Designer drug precursors: 725
• Benzodiazepines: 269
• Pharmaceutical drugs incl. metabolites: 4254
• Pesticides: 304
• Explosives: 45
• Controlled compounds: 1550

Compatibility

Compatible with most current and legacy mass spectrometry data systems, including:

• ACD/Labs MS Manager
• Agilent Chemstation, MassHunter
• Bruker/Varian
• JEOL
• Leco
• NIST MS Search
• PerkinElmer TurboMass
• Shimadzu GCMS Solution
• ThermoScientific INCOS/GCQ, Spectral ID, XCalibur
• Waters MassLynx

Peter R?sner (born 1944) studied Chemistry at the University of Kiel (Germany). In 1981 he became head of the toxicology department at the state agency of criminal investigation (Landeskriminalamt) in Kiel, where he focuses on drug identification and structure elucidation with GC/MS methods. Since 1992 he has also been a lecturer for mass spectrometry at the University of Kiel. In 2005, Dr. R?sner received the Jean-Servais-Stas Award from the Society of Toxicological and Forensic Chemistry in honor of his outstanding work in forensic sciences.
Thomas Junge (born 1959) studied Technical Chemistry at the University of Applied Science of L?beck (Germany). Since 1985 he has been a specialist for daughter ion mass spectroscopy in the toxicology department at the Landeskriminalamt in Kiel. His contribution was essential in building a mass spectral daughter ion data base for the structure eludication of new designer drugs.
Folker Westphal (born 1965) studied Chemistry at the Universities of Hannover and Kiel (Germany), and also holds a degree as Special Chemist for Toxicology from the University of Leipzig. From 1999 to 2004 he worked at the Institute of Legal Medicine in Kiel as forensic scientist. Since 2004 he is leader of the section "Analysis of Drugs of Abuse and Forensic Toxicology" at the Landeskriminalamt in Kiel.
Giselher Fritschi (born 1944) studied Chemistry at the Universities of Mainz and Karlsruhe (Germany). After a postdoc year at the University of Marburg he joined the Bundesgesundheitsamt (Federal Health Office) in Frankfurt. In 1978 he changed to the Landeskriminalamt in Wiesbaden as forensic expert for toxicological analysis, focusing on the structure elucidation of new designer drugs.