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Wiley Mass Spectra of Designer Drugs 2021

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Wiley Mass Spectra of Designer Drugs 2021
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Description

2021, by Peter Rösner

Mass Spectra of Designer Drugs is the most comprehensive MS collection of designer drugs, pharmaceuticals, chemical warfare agents, and related substances.

The MS database includes 31,169 mass spectra of 23,879 unique chemical compounds with detailed information and chemical structures for each entry. It includes data taken from both legal and underground literature, providing the most comprehensive picture of these compounds. Data are carefully compiled in cooperation with the Regional Departments of Criminal Investigation as well with other cooperation partners worldwide. As far as possible, spectra were verified by standard mass spectra libraries and checked by mass spectral interpretations.

The 2021 release features the addition of nearly 1,700 new mass spectra and over 1,500 new, unique compounds in classification groups such as fentanyls, synthetic cannabinoids, and many more. With an average quality index per spectrum of 955.6 and 20, 102 Kovats retention indices, this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances (NPS). Updated annually, the 2021 release covers designer drugs and related substances up to December 31, 2020.

This database is a critical and essential resource for analytical chemists in forensic, clinical, and toxicological laboratories who support law enforcement authorities with their services. It’s used in both local and federal crime labs, medical examiner’s offices, border control, and just about anywhere forensic analysis takes place.

Specifications

  • Mass Spectra: 31,169
  • Chemical Structures: 31,169
  • Unique Compounds: 23,879
  • Measured Kovats Indices: 20,102
  • Average Quality Index/Spectrum (QI): 955.6
  • Opiates: 351
  • Fentanyls/Fentalogues: 2,240
  • Cannabimimetics: 1,086
  • Cannabinoids: 112

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 statistics of compounds

Contents and Compound Classes

Class Edition: 2021 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: 23879 21649 20381 * 18823 16877 16343 15556 13420 * 10450 9436 8300 6029 4694 2959
Total Spectra: 31169 28032 26459 * 23477 21013 20296 19037 16178 * 12312 11011 9658 7006 5531 3437
Experimental Kovats indices: 20102 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: 955.6 950.0 * * 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 library 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

Author Peter Rösner studied chemistry, pharmacology, and toxicology at the University of Kiel. In 1982, he joined the regional department of criminal investigation in Kiel and became the leader of the toxicology department, focusing on drug identification and structure elucidation with GC/MS. Since 1992, he has been a lecturer in mass spectrometry at the University of Kiel. Dr. Rösner received the Jean-Servais-Stas Award from the Society of Toxicological and Forensic Chemistry on April 15, 2005 in honor of his outstanding work on daughter ion mass spectroscopy and mass spectral databases.

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 2021
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ISBN: 978-3-527-35006-3 (2021), 978-3-527-35007-0 (2021 upgrade), 978-3-527-34813-8 (2020), 978-3-527-34814-5 (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).