Wiley Registry™ of Mass Spectral Data, 8th Edition, and Other Specialty Wiley Mass Spectral Libraries

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The 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

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
WILEYW8AP	WILEY 8th Edition	0.25	0(#)	$5595.00
WILEYW8UP	Upgrade from Wiley 7th Edition	0.25	0(#)	$4095.00
WILEYW8N8AP	Wiley 8th Edition/NIST 08 Combined	0	0(#)	$7295.00
WILEYW8N8UP	Wiley 8th Edition/NIST 08 Combined - Upgrade from previous Wiley and NIST	0	0(#)	$4995.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

Ordering Notes:

• Formats: When ordering be sure to specify the data system you are planning to use with the data if any.
• NIST 08: The NIST 08 mass spectral library, which is a smaller but strongly validated mass spectral library, can be purchased separately (as a separate database) or combined with Wiley in a single database (as above). The combined Wiley+NIST includes a copy of NIST as a separate database as well (disk 2).

Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2007

by 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 Classes

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.

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.

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 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

Market

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

About the Autors

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 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).

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
9783527321469	MASS SPEC LBR DRUGS;ETC FULL VERSION DRUGS; POISONS; PESTICIDES; POLLUTANTS	0	0(#)	$7800.00
9783527323289	MASS SPECTRAL LIBR DRUGS UPGRADE ONLY DRUGS; POISONS; PESTICIDES; POLLUTANTS	0	0(#)	$2290.00
9873527315383	MASS SPEC LIB DRUGS PRINT PRINT VOLUME ONLY	0	0(#)	$760.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-32193-3

Mass Spectra of Designer Drugs 2008

by 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 Formats

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 Authors

Peter 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.

Market

Organic chemists involved in structure elucidation; Spectroscopists; Chemical and pharmaceutical companies; Chemistry, biochemistry and pharmaceutical faculties; Governmental institutions; Crime laboratories; Doping control laboratories.

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
9783527319671	MASS SPEC DESIGNER DRUGS UPGRADE VERSION DESIGNER DRUGS 2008	0	0(#)	$1985.00
9783527318995	MASS SPEC DESIGNER DRUGS FULL VERSION DESIGNER DRUGS 2008	0	0(#)	$6630.00
9873527307982	MASS SPEC DESIGNER DRGS *2007* - PRINT VOLUME ONLY	0	0(#)	$825.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-31899-5. 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 2006

by 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 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 Authors

Rolf 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.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9783527316151	MASS SPEC PHARM AGROCHEM FULL VERSION PHARMACEUTICALS & AGROCHEMICALS 2006	EA	0	0(#)	$6400.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-31615-1

Mass Spectra of Androgens, Estrogens, and other Steroids 2008

by 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 Author

Professor Hugh L. J. Makin, Forensic Toxicology, G K Consultants, UK.

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
9783527321933	MS of Androgens; Estrogens; and other Steroids 2008	0	0(#)	$5535.00
9783527322992	MS of Adrogens; Estrogens; and other Steroids 2008 Upgrade	0	0(#)	$1655.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-471-74945-5

Mass Spectra of Organic Compounds (SpecData) - 2004

by 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:

• Chemical structure
• Chemical name
• Molecular formula
• Molecular weight (Nominal mass)
• Base peak
• Reference
• Measurement condition

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 Author

Alexander Yarkov, Institute of Physiologically Active Compounds RAS, Russia.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9780471667735	MS of Organic Compounds 2004	EA	0	0(#)	$1595.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-471-66773-5

Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData) - 2003

by J. W. De Leeuw

This high-quality database for the organic, geo-, and/or petrochemist features:

• 1,100 mass spectra of well-defined compounds
• Information including mass spectra, chemical structure, chemical name, molecular formula, molecular weight (nominal mass), base peak, reference, and measurement condition
• Chemical structures elucidated, if necessary, by a variety of techniques including NMR spectroscopy and single-crystal X-ray structure analysis

About the Author

Prof. Dr. J.W. de Leeuw is Chair of Organic Geochemistry, Department of Earth Sciences - Geochemistry, Faculty of Geosciences, Utrecht University, The Netherlands.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9780471647980	MS of Geochemicals; Petrochemicals and Biomarkers - 2003	EA	0	0(#)	$1695.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-471-64798-0

FFNSC 1.3 - Flavors and Fragrances of Natural and Synthetic Compounds - Mass Spectral Database (Nov 2008)

by Prof Luigi Mondello

This library contains 1831 mass spectra, LRI retention data, and searchable chemical structures of compounds of interest for the flavors and fragrances industry. Prepared by the Prof. Luigi Mondello under rigorous measurement conditions, the mass spectral library contains compounds central to flavor and fragrance research.

Coverage includes the most important flavors and fragrances compounds (full list).

Available in five manufacturer formats for use with most common mass spectrometry applications, FFNSC has an easy installation interface.

Applications: Industrial R&D and Quality Assurance: a high quality collection of natural and synthetic compounds for the flavors and fragrances industry critical for quality assurance, quality control, flavors and fragrance R&D, and competitive intelligence.

Contents

• 1831 compounds for flavors and fragrances research
• Each record contains the mass spectrum, searchable structure, chemical information, and LRI retention data
• Records indexed by name, molecular weight, and retention time.
• Highly controlled: Measured on a single instrument in controlled conditions
• Quality samples sourced from leading suppliers and manufacturers
• Spectra not in NIST or Wiley Registry = 100%, Compounds not in NIST = 28%, Compounds not in Wiley Registry = 33%.
• Five Formats: (1) NIST MS Search, (2) Agilent Chemstation, (3) PerkinElmer TurboMass, (4) ThermoFisher Spectral ID, (5) Waters MassLynx. (Note: the Shimadzu format is not included--this is only available from Shimadzu.)
• Compatible with most manufacturer instruments, including Agilent, Bruker, JEOL, Leco, PerkinElmer, Thermo (XCalibur and Spectral ID), Varian, and Waters.
• One Disc: FFNSC 1.3

Compound List

A Full list of compounds in the FFNSC libraries is available as a searchable PDF.

About the author

Prof. Luigi Mondello is a leading figure in flavors and fragrances research, and is editor of the Journal of Separation Science and of Flavour and Fragrance Journal, both published by John Wiley & Sons and serves as a reviewer for 19 different Journals in the field of Analytical Chemistry and Food Chemistry.

Prof. Dr. Luigi Mondello is Professor at the Dipartimento Farmaco-chimico of the University of Messina, Italy. He received a degree in Chemistry from the University of Messina in 1991. Prof. Mondello teaches the course of Analytical Chemistry and of Food Chemistry at the School of Pharmacy of the University of Messina, and the course of Food Chemistry at the Campus Biomedico in Rome. He is the author of about 100 scientific papers, 13 book chapters, 2 reviews co-editor of a book on Multidimensional Chromatography (Wiley), and he has been chairman and invited lecturer in national and international congresses and meetings. His research interests include Chromatography techniques (HRGC, HPLC, HRGC/MS, HPLC/MS, OPLC) and the development of coupled techniques such as LC-GC-MS, GC-GC, Orthogonal GC, LC-LC and their applications in the study of natural complex matrices. Prof. Mondello has been member of the organizing committees of national and international meetings and he is permanent member of the scientific committee of the International Symposium on Capillary Chromatography held in Riva del Garda, Chairmen of the 35th International Symposium on Essential Oils, member of the Committee of the Italian Separation Science Group of the Italian Chemical Society, member of the advisory board of Journal of Separation Science and editor of Flavour and Fragrance Journal.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9780470425213	FFNSC 1.3 NEED TO SPECIFY FORMAT FLAVORS & FRAGRANCES OF NATURAL & SYNTHETIC COMPOUNDS NEED TO SPECIFY FORMAT FLAVORS & FRAGRANCES NAT. & SYNTHETIC CMPD NEED TO SPECIFY FORMAT FLVRS & FRAGRANCES NAT. &SYN CMPDS NEED TO SPECIFY FORMAT	EA	0	0(#)	$2500.00
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-470-42521-3

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