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Wiley Mass Spectra of Designer Drugs 2017

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Wiley Mass Spectra of Designer Drugs 2017
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Description

March 2017, by Peter Rösner

Designer Drugs 2017 features 25,114 mass spectra and 19,665 unique compounds predominantly classified as novel psychoactive substances (NPS). The rapid development of these drugs poses serious challenges to current policies, procedures, and methods for detection and identification of these substances. With the dramatic surge of fentanyl addiction, this library helps labs combat the opioid and novel psychoactives epidemics that threaten public health.

Designer Drugs 2017 is the largest collection of chemical signatures of NPS and drugs of abuse in the world. The mass spectra found in this impressive mass spectral reference library were compiled by Dr. Peter Rösner and extensively reviewed by the mass spectral experts Dr. Giselher Fritschi and Thomas Junge. The Designer Drugs 2017 mass spectral database was developed to support forensics and toxicology labs to combat this global health epidemic. This edition features the addition of over 1,600 new mass spectra and over 800 new, unique compounds in over 30 different classification groups such as, fentanyles, synthetic cannabinoids, and benzodiazepines. With an average quality index per spectrum of 947.8 and 15,949 kovats retention indices this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances.

New to this edition is additional support for accurate mass workflows, including MassHunter PCD and NIST MS Search (compatible with Thermo, Bruker, JEOL, Leco, PerkinElmer, and others). Updated annually, the 2017 edition covers the range of known novel psychoactive substances through December 31, 2016. Upgrades are available for purchasers of prior editions. Contact your sales person for upgrade information.

Specifications

For previous 2016 version:

  • Mass Spectra: 23,477
  • Chemical Structures:
  • TSQ-spectra:
  • GCQ-spectra:
  • CI-spectra:
  • HP-spectra:
  • TRACE-spectra:
  • GC/MS spectra:
  • Direct insert mass spectra:
  • different compounds:
  • CAS numbers:
  • Measured Kovats Indices:
  • Indications noted:
  • Verified MS:
  • orthogonally validated:
  • Average Peaks/Spectrum:
  • Average Quality Index/Spectrum: 945.5
  • Replicate Spectra:
  • 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 and 2017 not yet posted)
ClassEdition: 2015Edition: 2014Edition: 2013Edition: 2012Edition: 2011Edition: 2010Edition: 20092008200720062005
Experimental Kovats indices:127281217511,061 (58.1%)8607*5866495738922159
Chemical structures:included
Amphetamines:1,673121714691125*1030904724569
Methylenedioxy-phenethylamines:998424666590*533514503402
Phenethylamines:2153174720141555*13401032767332
Tryptamines:511323462366*31724320791
Piperazines:915813904887*361356257105
Opiates:328140259253*233146122118
Fentanyles:321281320326*320240??
Cathinones:868576504432*267989885
Phencyclidines:3911617*14141111
Tropines:973297102*73???
Indoles:1071850894244*145???
Barbiturates:85547975*58565596
Cannabinoids:10934255213*84???
Cannabimimetics:774523528165*57???
Steroids:189128190140*63???
Arylpropan-2-amines:303170266159*1091023939
Arylbutan-2-amines:459391433413*394386333298
indane-2-amines69586746
1-aryl-2-nitro-ethenes:43414342*41413326
1-aryl-2-nitroprop-1-enes:69606865*65645642
1-aryl-2-nitrobut-1-enes:44444444*44453839
Benzaldehydes:144126150146*141144124114
Designer drug isomers:10401,040*899*606375329?
Derivatives:6533622057244533*358732582824?
Metabolites incl. derivatives:4643334941363298*25962366
Chemical warfare agents:69697171*676767166
Designer drug precursors:126910381158725*639588446236
Benzodiazepines:286194272269*238218205187
Pharmaceutical drugs incl. metabolites:491730454,4604254*3357313219751429
Pesticides:316263315304*199166147125
Explosives:51265345*25242617
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 2017
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ISBN: 978-3-527-34379-9 (2017), 978-3-527-34380-5 (2017 upgrade), 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).