Wiley Mass Spectra of Designer Drugs 2016

Wiley Mass Spectra of Designer Drugs 2016
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June 2016, by Peter Rösner

Designer Drugs 2016 features 23,477 mass spectra and 18,823 unique compounds predominantly classified as novel psychoactive substances (NPS). These drugs have been synthesized for several decades from common chemicals and skillfully marketed under attractive, exotic names, often to skirt existing laws. Therefore, many novel psychoactive substances can be overlooked or difficult to detect or characterize. The last two decades have 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.

The mass spectra found in this impressive mass spectral reference library were compiled by Editor Peter Rösner and extensively reviewed by the mass spectral experts Giselher Fritschi and Thomas Junge. The Designer Drugs 2016 mass spectral database was developed to help forensics and toxicology labs combat the designer drug global health epidemic. This edition features the addition of around 2,400 new mass spectra and over 1,900 new compounds, including opiates, cannabinoids, and steroids. With an average quality index per spectrum of 945.5 and 14,650 kovat’s indices this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances.

Updated annually, the 2016 edition of Mass Spectra of Designer Drugs covers the entire range of known designer drugs through December 31, 2015. Upgrades are available for purchasers of prior editions.

Approximately 70% of the compounds covered in the Designer Drugs do not appear in either NIST 2014 or the Wiley Registry of Mass Spectral Data, 10th Edition.

With Mass Spectra of Designer Drugs, labs can

  • Determine unknown compounds and metabolites in forensic samples
  • Identify new illicit drugs with confidence
  • Improve accuracy of sample preparation and identification
  • Increase lab productivity and efficiency
  • Be confident they have the most comprehensive coverage of these compounds available.


Organic chemists involved in structure elucidation; Spectroscopists; Chemical and pharmaceutical companies; Chemistry, biochemistry and pharmaceutical faculties; Governmental institutions; Crime laboratories; Doping control laboratories.


For 2016

  • Mass Spectra: 23,477 spectra
  • Different compounds: 18,823

For previous 2015 version:

  • Mass Spectra: 21,013
  • Chemical Structures: 21,013
  • TSQ-spectra: 9,405
  • GCQ-spectra: 1,109
  • CI-spectra: 554
  • HP-spectra: 1,395
  • TRACE-spectra: 1,193
  • GC/MS spectra: 20,831
  • Direct insert mass spectra: 181
  • Different compounds: 16,877
  • CAS numbers: 6,531
  • Measured Kovats Indices: 12,728
  • Indications noted: 21,013
  • Verified MS: 2,229
  • orthogonally validated: 5,498
  • Average Peaks/Spectrum: 174.3
  • Average Quality Index/Spectrum: 943
  • Replicate Spectra: 698
  • Data acquired under standardized conditions
  • Fully searchable

Contents and Compound Classes

ClassEdition: 2016Edition: 2015Edition: 2014Edition: 2013Edition: 2012Edition: 2011Edition: 2010Edition: 20092008200720062005
Total Compounds:1882316877163431555613420*1045094368300602946942959
Total Spectra:23,47721013202961903716178*12312110119658700655313437
Average peaks per spectrum:*174.3172.4169.5162.4*161160156152
Average Quality Index:945.5943942.4940.5935.7*938932930925
(detailed stats for 2016 not yet posted)
ClassEdition: 2015Edition: 2014Edition: 2013Edition: 2012Edition: 2011Edition: 2010Edition: 20092008200720062005
Experimental Kovats indices:127281217511,061 (58.1%)8607*5866495738922159
Chemical structures:included
Designer drug isomers:10401,040*899*606375329?
Metabolites incl. derivatives:4643334941363298*25962366
Chemical warfare agents:69697171*676767166
Designer drug precursors:126910381158725*639588446236
Pharmaceutical drugs incl. metabolites:491730454,4604254*3357313219751429
Controlled compounds:36183,21126211550*11481043858?
(* data not available)

Available Database Formats

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

  • Agilent Chemstation, MassHunter
  • Bruker MSWS
  • JEOL
  • Leco ChromaTOF
  • NIST MS Search (includes Thermo Xcalibur)
  • PerkinElmer TurboMass
  • Shimadzu GCMS Solution
  • ThermoScientific XCalibur, Chromeleon
  • Waters MassLynx

About the Authors

Peter Rösner 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. Rösner 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 (University of Applied Science of Lübeck, Germany) has been a specialist for daughter ion mass spectroscopy in the toxicology department at the Landeskriminalamt in Kiel since 1985. His contribution was essential in building a mass spectral daughter ion data base for the structure eludication of new designer drugs. Folker Westphal (University of Leipzig, Germany). 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 (Universities of Mainz and Karlsruhe, Germany). Since 1978 he has served at the Landeskriminalamt in Wiesbaden as a forensic expert for toxicological analysis, focusing on the structure elucidation of new designer drugs.

See Also

Combatting Designer Drugs Head On (remote), Chemistry Views, May 2012, Sewall

"Before a mass spectrum of a compound enters Mass Spectra of Designer Drugs, it is examined by at least three experienced mass spectrometrists skilled in mass spectral interpretations. Any single electron ionization mass spectrum additionally passes through an incorruptible computerized process. This digital evaluation process ends with the calculation of Quality Index for Reference Mass developed by Professor Fred W. McLafferty. This quality index (QI) is a numerical value between 0 and 1000 and the product of seven quality factors. In only rare cases such as ion trap spectra, metabolites, very compact molecules, or an uncommon substance-specific fragmentation, are spectra with a quality index below 900 accepted."

Designer Drugs 2016
Part No. License Price
9783527342082 New $4710.00
9783527342099 Upgrade $2150.00

ISBN: 978-3-527-34208-2 (2016), 978-3-527-34209-9 (2016 upgrade), 978-3-527-33982-2 (2015), 978-3-527-33983-9 (2015 upgrade), 978-3-527-33795-8 (2014), 978-3-527-33796-5 (2014 upgrade), 978-3-527-33400-1 (2013), 978-3-527-33401-8 (2013 upgrade), 978-3-527-33332-5 (2012), 978-3-527-33333-2 (2012 upgrade), 978-3-527-32833-8 (2011), 978-3-527-32834-5 (2011 upgrade), 978-3-527-32725-6 (2010), 978-3-527-32726-3 (2010 upgrade), 978-3-527-32392-0 (2009), 978-3-527-32393-7 (2009 upgrade), 978-3-527-31899-5 (2008), 978-3-527-31979-4 (2007), 978-3-527-31980-0 (2007 Upgrade), 9783527321476 (2007 CD-ROM+Print).