Wiley Mass Spectra of Designer Drugs 2021

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.

Contents and Compound Classes

(* not recorded)

Supported Formats

Compatible with:

Agilent ChemStation/MassHunter/OpenLab (.L), NIST MS Search, PerkinElmer TurboMass, Shimadzu GC/MS Solutions, Thermo Xcalibur/TraceFinder/Chromeleon/Compound Discoverer, Waters MassLynx, Bruker MS Workstation, Chromatec Analytic, Leco ChromaTOF, JEOL msFineAnalysis, Scion MS Workstation (does not include Shimadzu)

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

"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."