Wiley Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2017 (5th Edition)

Description

by Hans H. Maurer, Karl Pfleger, Armin A. Weber

The world's most comprehensive reference for clinical and forensic toxicologists is keeping pace with recent developments in clinical and forensic toxicology in its new release to this gold standard, including novel therapeutics, designer drugs, herbal drugs, and a broad range of AIDS therapeutics, clinically relevant substances, and their metabolites.

Updated in 2017: This innovative reference library for clinical and forensic toxicologists has once more been extensively updated. The 5th Edition of Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants and their Metabolites sees the addition of 1,780 data sets, bringing the total to 10,430 mass spectra and GC retention indices. Featured compounds of 175 categories include older and new psychoactive substances, almost all relevant therapeutic drugs as well as 7,800 of their metabolites. Available in the most common instrumentation manufacturer formats, this spectral library is a must have for any research laboratory.

To aid in compound identification, all substances are classified according to their toxicological categories. The bundle of database (on CD-ROM) and printed atlas (in two hardbound volumes) contains the carefully collected and verified mass spectral and GC data for substances, complete with an overview on experimental methods, plus compound indices by name and substance category. A truly unique collection of data obtained over the course of three decades.

Contents:
Volume 1: Methods and Tables
Volume 2: Spectra, Explanatory Notes, Abbreviations, Compounds
CD-ROM: Mass spectral library in multiple instrumentation manufacturer formats

Structures are drawn in mol file format.

Market

Toxicologists; Clinical Chemists; Environmental Chemists; -Spectroscopists; Forensic Scientists; Hospitals; Investigating Authorities -

Reviews from Previous Versions

"I strongly recommend these two volumes for libraries and for all the GC-MS users carrying out environmental, toxicological, clinical, and pharmacological studies.” – Journal American Society for Mass Spectrometry, 2011

"An invaluable source of reference for anAy environmental, toxicological or analytical laboratory." – Rapid Communcations in MS

“The modern toxicological laboratory can ill afford to be without this unique work.” – Veterinary Human Toxicology

Content Detail

Structure:

The formulas are redrawn in the molefile format allowing their use in electronic databases. They are zoomed to fit the available space. Formulas of metabolites or artifacts are those of their probable structures. If the position of a substituent is unknown, the substituent is fixed with a tilde. Unknown substituents are named "R".

Molecular mass:

The molecular masses were calculated from the atomic masses of the -most abundant isotopes.

Retention Index:

The RIs were measured by GC-MS on methyl silicone capillary columns -using a temperature program. The RIs of compounds with an asterisk (*) -are not detectable by nitrogen-selective flame-ionization detection (NFID).

Detected:

The compound could be detected in the given samples after the given sample preparation. These data have been evaluated from about 80000 clinical and forensic cases.

CAS Registry Number:

The Registry Number of the Chemical Abstracts Services (CAS) is given -here. If only derivatives or metabolites of a compound were included in -this handbook, the CAS number of the corresponding parent compound -with the prefix "#" is given.

Recorded from:

Type of sample from which the spectrum was recorded. If the spectrum -was recorded from samples of biological origin, it should be taken into -consideration that fragment ions from sample impurities may be present -in the spectrum. With experience, it is possible to decide whether these -ions can be ignored.

Categories:

The major pharmacological category is given. Additional information including abbreviations are given in the Print version.

Compound Names

The international non-proprietary names for drugs (INN), the common names for pesticides and the chemical names for chemicals are used. If necessary, a synonym index, should be consulted. If the compound is a common metabolite or derivative of several parent compounds, then all known parent compounds are given.

Statistics

Edition            # Data Sets
5th edition 2017   10430
4th edition 2011   8650
3rd edition 2007   7840
supplemental 2000  6700
2nd edition 1992   4700
1st edition 1985   1500

Compounds by class (stats from 2011):
metabolites        +5200
acetylated         +3800
methylated         +1500
trimethylsilylated +1200
triflouroacetylated +800
pentaflouroacetylated +500
heptaflourobutyrylated +500

Overlap Analysis

% unique in MFW 5th:
Wiley 11: 67%
NIST 14: 66%
Designer Drugs 2016: 68%
FFNSC 3: 98%
LMPEST2: 95%

Compound Classes (2007)

Acaricides, Alcohol deterrents, Alkaloids, Anabolics, Analgesics/Antiphlogistics, Deuterated Analytical standards, Androgens, Anesthetics, Anorectics, Anthelmintics, Antiamebics, Antiandrogens, Antiarrhythmics, Antibiotics, Anticholesteremics, Anticoagulants, Anticonvulsants, Antidepressants, Antidiabetics, Antidiarrheals, Antidotes, Antiemetics, Antiestrogens, Antifreezes (Glycols), Antihistamines, Antihypertensives, Antimalarials, Antimigraines, Antimycotics, Antineoplastics, Antioxidants, Antiparkinsonians, Antirheumatics, Antiseptics, Antispasmotics, Antitussives, Beta-Blockers, Biomolecules, Bronchodilators, Ca Antagonists, Chemicals, Coronary dilators, Corticoids, Counterirritant, Derivatizing agents, Dermatics, Designer drugs, Disinfectants, Diuretics, Emetics, Estrogens, Expectorants, Fatty acids, Flavors, Fungicides, Gestagens, Heat transfer agents, Herbicides, Hydrocarbons, Hypnotics, Ingredients of tar, Insecticides, Laxatives, Local anesthetics, Molluscicides, Muscle relaxants, Neuroleptics, Parasympatholytics, Parasympathomimetics, Pesticides, Plant ingredients, Plasticizers, Pollutants, Potent analgesics, Potent antitussives, Preservatives, Psychedelics, Refrigerants, Rodenticides, Rubber additives, Rubefacients, Scabicides, Sedatives, Serotonin antagonists, Softeners, Solvents, Stimulants, Sugars, Sugar alcohols, Sweeteners, Sympathomimetics, Thrombocyte aggregation, Thyreostatics, Toccolytics, Tranquilizers, Tuberculostatics, Uricosurics, Urinary antiseptics, UV Absorbers, Vasoconstrictors, Vasodilators, Virustatics, Vitamins.

About the Authors

Karl Pfleger was appointed head of the Department of Toxicology at the Saarland University in Homburg/Saar, Germany, in 1967. In the late 1970s he developed, together with his PhD student Hans H. Maurer, novel analysis procedures for identification and Quantification of drugs, poisons and their metabolites in body samples. they introduced mass spectrometry as the gold standard into clinical and forensic toxicology. In 1985, they published the first edition of their unique handbook of GC and MS data together with Armin A. Weber, who was and is responsible for all technical and software developments, including the mass spectral database that was developed from the printed collection. In 1987, Karl Pfleger received the Jean-Servais Stas Medal of the Gesellschaft fur Toxikologische und Forensische Chemie (GTFCh). In 1992, Karl Pfleger retired and Hans H. Maurer became his successor as professor and head of the department. His main areas of research are analytical t oxicology (GC-MS, LC-MS) and metabolism of xenobiotics. He has published over 130 original papers and 20 invited reviews. He has received several scientific awards, including the Young Investigator Award of the Homburg Medical Faculty in 1983, the Irving Sunshine Award for Outstanding Contributions to Clinical Toxicology of the International Association of Therapeutic Drug Monitoring and Clinical Toxicology (IATDMCT) in 1997, the Alan Curry Lifetime Achievement Award of The International Association of Forensic Toxicologists (TIAFT) for Outstanding Contributions to Forensic Toxicology in 2003, and the Doctor Honoris causa title of the University of Ghent in 2007. He is the current President of IATDMCT (since 2007), Councillor of TIAFT (since 2005) and treasurer of GTFCh (since 1987).

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, ACD/Labs ACD/Spectrus, Bruker MS Workstation, Chromatec Analytic, Leco ChromaTOF, JEOL msFineAnalysis, Scion MS Workstation