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Wiley Mass Spectra of Designer Drugs 2019

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Wiley Mass Spectra of Designer Drugs 2019
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Description

2020, by Peter Rösner

Mass Spectra of Designer Drugs is the largest collection of chemical signatures of NPS and drugs of abuse in the world. This impressive mass spectral library was developed to support forenscs and toxicology labs to combat this global health epidemic.

The 2019 edition features the addition of over 1,300 new mass spectra and over 700 new, unique compounds in over 30 different classification groups such as fentanyls synthetic cannabinoids, and opiates.

With an average quality index per spectrum of 951.0 and 18,793 kovats retention indices, this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances.

Updated annually, the 2020 edition covers the range of known novel psychoactive substances through December 31, 2019. Upgrades are available for purchasers of prior editions.

Specifications

  • Mass Spectra: 29,317
  • Chemical Structures: 29,371
  • Unique Compounds: 22,371
  • Measured Kovats Indices: 18,793
  • Opiates: 354
  • Fentanyls: 1440
  • Cannibiminetics: 1033
  • Canniboids: 111
  • Average Quality Index/Spectrum (QI): 951.0

Data (2018) were acquired on a GCMS TSQ 700, Autosampler CTC PAL A200 SE, split/splitless injector inlet, DB-1 30 m 0.32 mm x 0.25 µm (J&W), Helium in constant linear velocity mode (35 cm/s) carrier gas, with an oven temperature of 80 ºC to 280 ºC at 15 ºC/min. Ion source temperature 150 ºC, interface temperature 280 ºC, scan range 30-800 u, EI 70 eV.

statistics of compounds
  • Opiates: 353
  • Fentanyls: 866
  • Cannibiminetics: 996
  • Canniboids: 112
  • Average Quality Index/Spectrum (QI): 950.0
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    Contents and Compound Classes

    Class Edition: 2019 Edition: 2018 Edition: 2017 Edition: 2016 Edition: 2015 Edition: 2014 Edition: 2013 Edition: 2012 Edition: 2011 Edition: 2010 Edition: 2009 2008 2007 2006 2005
    Total Compounds: 21649 20381 * 18823 16877 16343 15556 13420 * 10450 9436 8300 6029 4694 2959
    Total Spectra: 28032 26459 * 23477 21013 20296 19037 16178 * 12312 11011 9658 7006 5531 3437
    Experimental Kovats indices: 18017 17114 12728 12175 11,061 8607 * 5866 4957 3892 2159
    Average peaks per spectrum: * * * * 174.3 172.4 169.5 162.4 * 161 160 156 152
    Average Quality Index: 950.0 * * 945.5 943 942.4 940.5 935.7 * 938 932 930 925

    (* not recorded)

    ClassEdition: 2018Edition: 2015Edition: 2014Edition: 2013Edition: 2012Edition: 2011Edition: 2010Edition: 20092008200720062005
    Amphetamines:2,2381,673121714691125*1030904724569
    Methylenedioxy-phenethylamines:1,234998424666590*533514503402
    Phenethylamines:2,9922153174720141555*13401032767332
    Tryptamines:553511323462366*31724320791
    Piperazines:918915813904887*361356257105
    Opiates:344328140259253*233146122118
    Fentanyles:415321281320326*320240??
    Cathinones:907868576504432*267989885
    Phencyclidines:453911617*14141111
    Tropines:100973297102*73???
    Indoles:1,1761071850894244*145???
    Barbiturates:8885547975*58565596
    Cannabinoids:11210934255213*84???
    Cannabimimetics:930774523528165*57???
    Steroids:195189128190140*63???
    Arylpropan-2-amines:835303170266159*1091023939
    Arylbutan-2-amines:501459391433413* 394386333298
    indane-2-amines10269586746
    1-aryl-2-nitro-ethenes:5343414342*41413326
    1-aryl-2-nitroprop-1-enes:8069606865 *65645642
    1-aryl-2-nitrobut-1-enes:4544444444*44453839
    Benzaldehydes:178144126150146*141144124114
    Designer drug isomers:1,03610401,040*899*606375329?
    Derivatives:7,5306533622057244533*358732582824?
    Metabolites incl. derivatives:5,9164643334941363298*25962366
    Chemical warfare agents:7069697171*676767166
    Designer drug precursors:1,381126910381158725*639588446236
    Benzodiazepines:312286194272269*238218205187
    Pharmaceutical drugs incl. metabolites:5,071491730454,4604254*3357313219751429
    Pesticides:334316263315304*199166147125
    Explosives:5551265345*25242617
    Controlled compounds:5,48936183,21126211550*11481043858?
    (* data not available)

    Available Database Formats

    The 2019 edition is compatible with leading manufacturer formats such as:

    • Agilent ChemStation, MassHunter
    • Bruker MS Workstation
    • Chromatec Analytic
    • JEOL msFineAnalysis
    • LECO ChromaTOF
    • NIST MS Search
    • PerkinElmer TurboMass
    • Scion MS Workstation
    • Shimadzu GCMSsolution
    • Thermo Chromeleon, TraceFinder, Xcalibur
    • Waters MassLynx

    Other versions available:

    • ACD/Labs ACD/Spectrus Processor
    • Bio-Rad KnowItAll®
    • Wiley Spectra Lab

    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 2020
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    ISBN: 978-3-527-34685-1 (2020), 978-3-527-34684-4 (2020 upgrade), 978-3-527-34685-1 (2019), 978-3-527-34684-4 (2019 upgrade), 978-3-527-34527-4 (2018), 978-3-527-34528-1 (2018 upgrade), 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).