Wiley Mass Spectra of Designer Drugs 2022

Description

2022, by Peter Rösner

Mass Spectra of Designer Drugs is the most comprehensive MS collection of designer drugs, pharmaceuticals, chemical warfare agents, and related substances, with updates through Dec 31, 2021.

The MS database includes 32,855 mass spectra of over 25,000 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.

Updated annually, the 2022 release features the addition of nearly 1,600 new mass spectra of over 1,400 unique compounts in classification groups such as fentanyls, cannabinoids, and more. With an average quality index per spectrum of 960 and 21,335 Kovats retention indices, this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances (NPS).

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: 32,855 (with chemical structures)
• Unique Compounds: +25,000
• Measured Kovats Indices: 21,335
• Average Quality Index/Spectrum (QI): 960
• Opiates: 360
• Fentanyls/Fentalogues: 2,725
• Cannabinoids: 1,779

This database is the most comprehensive of its kind and includes pharmaceutical and street drugs covering classes such as designer drugs, fentalogues, designer drug precursors, fentanyl, opioid, cathinone analog, cannabimimetic, hallucinogens, narcotic analgesics, herbicides, antidepressants, tranquilizers, insecticides, hypnotics, antihistaminic, chemotherapeutic, cannabis ingredient derivative, stimulant, sedative, vasodilator, and many, many more. It is considered a critical forensic and toxicology mass spectrometry library.

2022 compounds

Data 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 (as of 2018).

Contents and Compound Classes

(* not recorded)

Supported Formats

Compatible with:

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

USB drive shipped.

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."