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Wiley Registry™ of Mass Spectral Data, 8th Edition, and Other Specialty Wiley Mass Spectral LibrariesSIS offers the complete line of Wiley Mass Spectral Libraries:
Wiley Registry 8th Edition combined with NIST 08 provides the largest available general purpose MS library. The last three libraries above are specialty libraries for certain classes of compounds. Wiley Registry™, 8th Edition Mass Spectral LibraryThe Wiley Registry™ of Mass Spectral Data is one of the most trusted and comprehensive mass spectral libraries in the world, and the gold standard for detection, identification and quantification in
Now in its 8th edition, the Wiley Registry™ contains nearly 400,000 mass spectra with over 183,000 searchable structures. New in the edition:
The 8th edition of the Wiley Registry™ of Mass Spectral Data contains nearly 400,000 EI mass spectra and over 180,000 chemical structures sourced from leading laboratories throughout the world. Most spectra are accompanied by the structure and trivial name, molecular formula, molecular weight, nominal mass and base peak. Listing: Wiley 8th edition summary, with comparison to older versions.
CompatibilityThe Wiley Registry of Mass Spectral Data, 8th Edition is compatible with most manufacturer GC/MS software. Available in three packages, each package contains a native manufacturer format + NIST MSSearch format. The Wiley Registry is compatible with Agilent Chemstation, Bruker, JEOL, Leco, PerkinElmer TurboMass, Thermo Electron Xcalibur, and Varian MS Workstation. Versions include Agilent Chemstation + NIST SSearch (ISBN 978-0-470-04785-9), Waters Mass Lynx + NIST MSSearch (ISBN 978-0-470-11388-2), and PerkinElmer TurboMass + NIST MSSearch (ISBN 978-0-470-41186-5). Enquire about other supported software. Wiley Registry™, 8th Edition with NIST 2008 Mass Spectral LibraryThe Wiley Registry 8th Edition/NIST 2008 (W8/N08) combines the two most trusted collections in mass spectrometry to provide one of the most comprehensive and chemically diverse libraries ever available. Now, with the complete NIST software package bundled with every license, the Wiley/NIST provides the tools every lab needs for applications ranging from compound identification to metabolomics. Included Libraries
Included Software
CoverageComprehensive coverage of small molecule organics, pharmaceutical drugs, illegal drugs, poisons, pesticides, steroids, natural products, organic compounds, flavors and fragrances, CWC banned substances and precursors, and industrial compounds. Applications
Format (Compatibility)The Wiley/NIST is available in the following formats: Agilent Chemstation, Waters Mass Lynx, PerkinElmer TurboMass, Shimadzu QP5000, Thermo SpectralID, and NIST MSSearch. Other formats are available on request.
Upgrade PolicyThe Wiley upgrade (#WILEYW8UP) requires proof of purchase of a previous edition of the Wiley Registry. The Wiley+NIST upgrade (#WILEYW8N8UP) requires proof of purchase of an earlier version of the Wiley Registry/NIST or prior purchase of both the Wiley Registry and the NIST/EPA/NIH Mass Spectral Library. Ordering
When ordering be sure to specify the data system you are planning to use with the data if any. You may also wish to purchase the NIST 08 mass spectral library, which is a smaller but strongly validated mass spectral library. NIST can be purchased separately (as a separate database) or combined with Wiley in a single database. Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2007by Hans H. Maurer, Karl Pfleger, Armin A. Weber This unique collection contains data obtained from clinical samples over the course of more than 20 years. It encompasses 7500 potentially harmful substances, from simple analgesics to designer drugs, and from pesticides to chemical warfare agents. Since these substances are often broken down in the human body, metabolites are also included, so as to allow quick and unambiguous identification of the mother substance. It contains 7840 data sets, among which 1900 data sets have been revised or added. Over 3300 data sets are from metabolites, over 400 from trifluoroacetylated, over 200 each from pentafluoropropionylated or heptafluorobutyrylated compounds. Compound ClassesAcaricides, 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. Compound NamesThe 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. 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 80 000 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. Details about the Additional Information including abbreviations are given in the Print version. Available Database FormatsAgilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn; VG Labbase, Masslab; Waters Masslynx; Xcalibur MarketToxicologists; Clinical Chemists; Environmental Chemists; Spectroscopists; Forensic Scientists; Hospitals; Investigating Authorities About the AutorsKarl 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 toxicology (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).
Mass Spectra of Designer Drugs 2008by Peter Rösner Compounds classified as "designer drugs" have been synthesized since the early 1980s. This is not a precise scientific term and should only be applied to those drugs that are synthesized from common chemicals and skillfully marketed under attractive, often exotic names. The last decade has seen a proliferation of such substances, such that keeping abreast of this huge number of new drugs is a difficult task for forensic chemists and toxicologists. Designer Drugs 2008 covers the entire range of designer drugs up to December 2007. Carefully compiled by the mass spectral experts at the Regional Departments of Criminal Investigation in Kiel and Wiesbaden, Germany, this database includes 8,300 chemical compounds and 9658 mass spectra - 37% larger than the 2007 edition (the 2007 is 27% larger than the 2006 edition). In addition, the collection contains pharmaceutical drugs and metabolites - making it the standard in forensic and medical jurisprudence. New, highly potential hallucinogens derivatives are covered, such as the Bromo-DragonFLY and its derivatives are covered, drugs that only appeared on the illegal markets in the USA and Germany in 2006. The 2007 edition has a remarkably strong increase of new synthetic drugs which never appeared on the market before: central stimulants with opiate like effects, and numerous psychoactive tryptamine derivatives are examples. Finally, due to the recent interest in homeland security, chemical warfare agents have also been added. Compound Classes
Chemical structure, chemical name, molecular formula, molecular weight (nominal mass), biological effect, measurement conditions, average peaks per spectrum: 152, average quality index: 925, Kovats indices. The high quality of the mass spectra is documented by an average peak number per spectrum of 156 and an average quality index of 930. 3884 experimental Kovats indices are stored with the data together with calculated indices. The data is taken from both legal and underground literature, providing the most comprehensive picture of these compounds worldwide. Edited by Dr. Peter Rösner, Designer Drugs 2008 updates previous editions of the database, and is updated annually. Available Database FormatsAvailable Database Formats: Agilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn; VG Labbase, Masslab; Waters Masslynx; Xcalibur About the AuthorsPeter Rösner (born 1944) 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 (born 1959) studied Technical Chemistry at the University of Applied Science of Lübeck (Germany). Since 1985 he has been a specialist for daughter ion mass spectroscopy in the toxicology department at the Landeskriminalamt in Kiel. His contribution was essential in building a mass spectral daughter ion data base for the structure eludication of new designer drugs. Folker Westphal (born 1965) studied Chemistry at the Universities of Hannover and Kiel (Germany), and also holds a degree as Special Chemist for Toxicology from the University of Leipzig. 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 (born 1944) studied Chemistry at the Universities of Mainz and Karlsruhe (Germany). After a postdoc year at the University of Marburg he joined the Bundesgesundheitsamt (Federal Health Office) in Frankfurt. In 1978 he changed to the Landeskriminalamt in Wiesbaden as forensic expert for toxicological analysis, focusing on the structure elucidation of new designer drugs. MarketOrganic chemists involved in structure elucidation; Spectroscopists; Chemical and pharmaceutical companies; Chemistry, biochemistry and pharmaceutical faculties; Governmental institutions; Crime laboratories; Doping control laboratories.
Older versions: 978-3-527-31979-4 (2007), 978-3-527-31980-0 (2007 Upgrade), 9783527321476 (2007 CD-ROM+Print). Mass Spectra of Pharmaceuticals and Agrochemicals 2006by Rolf Kühnle This high quality collection of 4,563 mass spectra includes compounds which are subject to the drug trafficking laws as well as their precursors, by-products and metabolites. Medical drugs and drugs with psychotropic effects are contained, too. Another compound group included in the collection implies pesticides such as insecticides, acaroids, nematicides, fungizides, rotendicides, mollucicides and repellents. Other classes are toxic compounds (e.g. strychnine), PCB's and anabolics. The mass spectra are unreduced with an average number of peaks > 100. Chemical structure, synonym and systematic name, molecular weight, molecular formula and experimental conditions complete the data record. Available Database FormatsAgilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn; VG Labbase, Masslab; Waters Masslynx; Xcalibur About the AuthorsRolf Kühnle was born 1944, studied chemistry at the University of Hannover and got his PhD in chemistry 1974. 1971 - 1976 he worked at the Institute of Organic Chemistry. 1976 was employed by the Regional Department of Criminal Investigation Niedersachsen and took over responsibility for mass spectrometry. 1995 he became group leader of the special division narcotics, toxic agents and body fluids.
Mass Spectra of Androgens, Estrogens, and other Steroids 2008by Hugh L. J. Makin Steroids are of considerable therapeutic importance but are increasingly being abused for performance enhancement. This newly expended collection contains 3722 mass spectra and chemical structurs of androgens and estrogens and their trimethylsilyl-, O-methoxyoxime- and acetal derivatives. Most spectra have been obtained on the same mass spectrometer under identical conditions. The data records include chemical name, chemical structure, molecular formula, and synonyms. Average number of peaks: 157. Available Database Formats: Agilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn;VG Labbase, Masslab; Waters Masslynx; Xcalibur About the AuthorProfessor Hugh L. J. Makin, Forensic Toxicology, G K Consultants, UK.
Mass Spectra of Organic Compounds (SpecData) - 2004by Alexander Yarkov The collection contains 37,055 mass spectra of organic compounds. The data resulted from quality control in combinatorial synthesis and cover a wide range of structure classes. The compounds are applied for screening purposes in drug discovery. Additional information:
Availability: Benchtop/SPC, Excalibur, Finnigan ICIS, Finnigan INCOS, Finnigan Ion-Trap, Finnigan Magnum, Finnigan GCQ, Finnigan SSQ, Finnigan TSQ, Finnigan ITS-40, Fisons VG Masslab, Fisons VG LabBase, Agilent Chemstation , NetCDF, NIST MSSEARCH, PE Turbomass, Shimadzu QP-5000, Varian Saturn About the AuthorAlexander Yarkov, Institute of Physiologically Active Compounds RAS, Russia.
Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData) - 2003by J. W. De Leeuw This high-quality database for the organic, geo-, and/or petrochemist features:
About the AuthorProf. Dr. J.W. de Leeuw is Chair of Organic Geochemistry, Department of Earth Sciences - Geochemistry, Faculty of Geosciences, Utrecht University, The Netherlands.
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