Wiley Registry™ of Mass Spectral Data, 10th Edition, and Other Specialty Wiley Mass Spectral Libraries

Wiley's libraries of MS spectra, MS/MS spectra, GC data & retention indices, and chemical names/structures can enhance your compound identification capabilities. Wiley libraries can be searched in the same manner, using the same search software, as the popular NIST MS database, and include [5~formats for most MS software systems (Agilent ChemStation/MassHunter, Thermo Xcalibur, Shimadzu GCMS Solutions, Waters MassLynx, Thermo Xcalibur, PE TurboMass, etc.). Some Wiley libraries focus on specific classes of compounds like drugs, pesticides, flavors and fragrances. Other Wiley libraries like the massive Wiley Registry are general in purpose and optionally combined with NIST MS. Some libraries like the Wiley Tandem contain MS/MS spectra.

Availabile Wiley and NIST libraries include

Library Name	Date	EI MS spectra	MS/MS spectra	GC and retention index records
NIST MS '11 (recommended base library)	2011-06	243893	95409	346757
NIST GC '11 (included with NIST MS)	2011-06			346757
NIST MSMS '12 (included with NIST MS)	2012-07		95409
Wiley 10th	2013-04	719000
Wiley 10th+NIST11/12 combined	2013-04	918000	95409	346757
Wiley Flavors/Fragrances (FFNSC)	2011-11	3000		Yes
Wiley Designer Drugs	2013-05	19037		11061
Wiley Drugs/Poisons/Pesticides/Pollutants & Metabolites (Maurer/Pfleger/Weber)	2011	8650		Yes
Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors)	2011-05	4182
Wiley Pesticides (Rolf Kühnle)	2009	1238
Wiley Pesticides with Retention Indices (Luigi Mondello)	2011	958		958
Wiley Androgens/Estrogens/Steroids	2008	3722
Wiley Organic Compounds	2004	37055
Wiley Geochemicals/Petrochemicals/Biomarkers	2003	1100
Wiley Tandem MSMS (MSforID)	2011 Jul		12048
Chart lists number of spectra or data records for each library.

and search software:

Program Name	Included with	Purpose
NIST MS Search	NIST11 and Wiley databases	EI MS, structural, and some GC and MS/MS matching against libraries; browsing, PBM, structural, and PBM search of the multiple libraries
NIST AMDIS	NIST11 and free	GC/MS data reading, viewing, deconvolution, and target identification; integrated with NIST MS Search
NIST GC software	NISTGC	GC data lookup (specialized version of NIST MS Search enhanced for GC)
SmileMS	SmileMS	LS MS/MS datasets matching against multiple MS/MS libraries

Wiley Registry™, 10th Edition Mass Spectral Library

The 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

Pathology Forensics/Toxicology Environmental Science Research and Development

Quality Assurance Homeland Security/Law Enforcement Commercial Deformulation Food safety and Quality Anywhere an unknown compound must be identified or a known compound must be confirmed.

Now in its 10th edition, the Wiley Registry™ contains approximately 719,000 EI mass spectra of 638,000 compounds with 684,000 searchable structures. Spectra are 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.

Figure: Number of spectra

History

The Wiley Registry™ of Mass Spectral Data started in the early 1960s through a collaboration of Drs. Einar Stenhagen, Sixten Abrahamsson, and Fred W. McLafferty, culminating in its publication in print in 1968 as the Atlas of Mass Spectral Data. The criteria for collecting the spectra are based on those established by the Non-Petroleum Mass Spectrometrists (NPMS) in 1956 for the collection of "Uncertified" EI mass spectra. These spectra were for compounds that were either new or had not necessarily been measured using standards. This was opposed to the American Petroleum Institute™s (API) collection, which insisted on "perfect" contributions); Dr. McLafferty was the first Chair of the NPMS committee. The reasons for choosing a looser criterion can be found in the most fundamental science behind mass spectrometry and its primary use. The most important use of an EI mass spectral database is for the identification of unknown mass spectra, especially those of "global unknowns." For this, the user needs a database giving the highest probability that the best match(s) for her/his unknown mass spectrum will be correct or of a closely related compound. In contrast to other "spectroscopies," mass spectrometry structural information comes from destroying the molecule. Rigid instrumentation standards gave the "perfect" API spectrum; however, without standards, a "perfect" MS spectrum is an oxymoron. Not only do the product yields vary dramatically with temperature, pressure, instrumental mass discrimination, etc., but dissociation can occur before ionization, even from bimolecular reactions.

About the Author

The most important use of an EI mass spectral database is for the identification of unknown mass spectra, especially those of "global unknowns". -- Dr. Fred W. McLafferty

Fred W. McLafferty, born in 1923, received his undergraduate degree from University of Nebraska, his PhD from Cornell and his postdoctorate from University of Iowa. In 1950, he became responsible for mass spectrometry and gas chromatography at the Dow Chemical Co. In 1964, he moved to Purdue and four years later back to Cornell where he still remains an active scientist. Today, Fred McLafferty has co-authored over 450 scientific publications and overseen the Wiley Registry for the apst 40 years. Fred McLafferty became a member of the National Academy of Sciences in 1982 and the American Academy of Arts and Sciences in 1985. Among the number of awards received by Fred McLafferty, we note the Analytical Chemistry Fisher Award in 1981, the J.J. Thomson Gold Medal in 1985, the ACS award on Instrumentation in 1989 and the Mass Spectrometry Field and Franklin Award in 1989.
Professor Fred McLafferty is a name synonymous with the development and refinement of the mass spectrometric techniques. Dr. McLafferty was the founding father of the fundamental mechanistic scheme in mass spectrometry with systematic interpretation of mass spectra that eventually has made computerised spectral interpretation possible. Dr. McLafferty's pioneering contributions involve many areas like gaseous ion reactions (McLafferty rearrangement), instrumentation (GC/MS, LC/MS, MS/MS), special techniques (collision activated dissociation, neutralization-reionization, electron capture dissociation, pico-spray), computer data acquisition, reduction, and identification (Probability Base Matching) reference data (392K spectra), and high resolution MS/MS characterization of biomolecules and gas-phase protein folding.

Special Option: Wiley Registry™,109th Edition with NIST 2011/2012 Mass Spectral Library

The new Wiley 10 + NIST 11/12 combined library.

Format (Compatibility) - Multiple Native Formats

The Wiley Registry of Mass Spectral Data is compatible with most manufacturer GC/MS software. Each package contains a native manufacturer format + NIST MS Search format.

Multiple format DVD contains mass spectral library in the following formats: MS Search (compatible with most mass spectrometry software), Agilent Chemstation (compatible with Chemstation and MassHunter), PerkinElmer TurboMass, Shimadzu GCMS Solution, Thermo Spectral ID, and Waters MassLynx. System requirements: Windows XP SP3, Windows VISTA SP2, Windows 7, DVD drive, 2GB RAM, 2-16GB free disk space, compatible mass spectrometry software.

Upgrade Policy

The Wiley upgrade (#WILEYW10U) requires proof of purchase of any previous edition of the Wiley Registry (the restriction of having 6th or above was removed; any version will now do). The Wiley+NIST upgrade (#WILEY10N12U) requires proof of purchase of any earlier version of the Wiley Registry/NIST or prior purchase of both the Wiley Registry and the NIST/EPA/NIH Mass Spectral Library (any previous versions of Wiley and NIST).

Ordering

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
WILEY10	Wiley Registry 10th	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$8375.00
WILEY10U	Wiley Registry 10 Upgrade	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$5795.00
WILEY10N12	Wiley 10 NIST 12 combined library	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$10495.00
WILEY10N12U	Wiley 10 NIST 12 Upgrade combined library	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$8845.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

(old part numbers: WILEYW9AP,WILEYW9UP,WILEYW9N11UP,WILEYW9N11,WILEYW8AP,WILEYW8UP,WILEYW8N8AP,WILEYW8N8UP,WILEYW9N8UP,WILEYW9N8AP)

Ordering Notes:

• NIST 11/12: The NIST 11 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 Spectra of Physiologically Active Substances: Including drugs, steroid hormones,and endocrine disruptors 2011

May 2011, by Maria Kristina Parr, Georg Opfermann, Wilhelm Schänzer, Hugh L. J. Makin

Steroids are of considerable therapeutic importance and play a substantial role in endocrinology, a medicine branch dealing with disorder of the endocrine system, an integrated system of small organs that involve the release of extracellular signaling molecules known as hormones.

On the other hand, steroids are increasingly being abused for performance enhancement by professional athletes, Olympians and even amateurs. The identification of small amounts of steroids in body fluids is an analytical challenge. GC/MS is one of the key analytical techniques applied in these areas. For the fast and reliable identification of steroids, mass spectral reference data are essential.

This collection is an invaluable resource for doping control, endocrinology, and clinical toxicology. Steroids are of considerable therapeutic importance but are increasingly being abused for performance enhancement.

This collection has been expended in collaboration with the Institute of Biochemistry, German Sport University Cologne, and now contains 4182 mass spectra and chemical structures of androgens and estrogens, their trimethylsilyl-, O-methoxyoxime- and acetal derivatives, and beta-2-agonists. 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: 145.

Available Database Formats: ACD; Agilent Chemstation; NIST MS SEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn; VG Labbase, Masslab; Waters Masslynx; Xcalibur.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9783527330805	MS of Physiologically Active Substances. 2011	EA	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$4855.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-33080-5

---

Mass Spectra of Designer Drugs 2013

May 2013, 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.

Because many designer drugs are novel or designed to evade detection, they can be overlooked or difficult to detect or characterize. 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. Compiled by a team originating from the Regional Departments of Criminal Investigation in Kiel, Hamburg, and Wiesbaden, Germany, Mass Spectra of Designer Drugs has been developed to help forensics and toxicology labs combat this epidemic.

Mass Spectra of Designer Drugs 2013 covers the entire range of designer drugs up to December 2012. Approximately 70% of the compounds covered in the Designer Drugs do not appear in either NIST 2011 or the Wiley Registry of Mass Spectral Data, 9th Edition.

• Mass Spectra: 19,037
• Compounds: 15,556
• Structures: 19,037
• TSQ-spectra: 9,345
• GCQ-spectra: 1,146
• CI-spectra: 468
• HP-spectra: 1,184
• TRACE-spectra: 1,220
• GC/MS spectra: 18,856
• Direct insert mass spectra: 181
• Number of CAS numbers: 5,927 (31.1%)
• Number of measured Kovats Indices: 11,061 (58.1%)
• Number of indication information: 16,367 (86.0%)
• Number of verified MS: 2,128 (11.2%)
• Number of verified MS by independent measurement: 3,192 (16.8%)
• Average Peaks/Spectrum: 169.5
• Average Quality Index/Spectrum: 940.5
• Replicate Spectra (same interfacing/ionization mode/system): 512 <=(2.7%)

The MS/MS data are a valuable and complementary supplement to the EI GC/MS collection. The MS/MS data have been acquired under standardized conditions and are fully searchable.

Contents and Compound Classes

Class	Edition: 2013	Edition: 2012	Edition: 2011	Edition: 2010	Edition: 2009	2008	2007	2006	2005
Total Compounds:	15556	13420	*	10450	9436	8300	6029	4694	2959
Total Spectra:	19037	16178	*	12312	11011	9658	7006	5531	3437
Average peaks per spectrum:	169.5	162.4	*	161	160	156	152
Average Quality Index:	940.5	935.7	*	938	932	930	925
Experimental Kovats indices:	11,061 (58.1%)	8607	*	5866	4957	3892	2159
Chemical structures:	included
Amphetamines:	1,469	1125	*	1030	904	724	569
Methylenedioxy-phenethylamines:	666	590	*	533	514	503	402
Phenethylamines:	2,014	1555	*	1340	1032	767	332
Tryptamines:	462	366	*	317	243	207	91
Piperazines:	904	887	*	361	356	257	105
Opiates:	259	253	*	233	146	122	118
Fentanyles:	320	326	*	320	240	?	?
Cathinones:	504	432	*	267	98	98	85
Phencyclidines:	16	17	*	14	14	11	11
Tropines:	97	102	*	73	?	?	?
Indoles:	894	244	*	145	?	?	?
Barbiturates:	79	75	*	58	56	55	96
Cannabinoids:	255	213	*	84	?	?	?
Cannabimimetics:	528	165	*	57	?	?	?
Steroids:	190	140	*	63	?	?	?
Arylpropan-2-amines:	266	159	*	109	102	39	39
Arylbutan-2-amines:	433	413	*	394	386	333	298
indane-2-amines	67	46
1-aryl-2-nitro-ethenes:	43	42	*	41	41	33	26
1-aryl-2-nitroprop-1-enes:	68	65	*	65	64	56	42
1-aryl-2-nitrobut-1-enes:	44	44	*	44	45	38	39
Benzaldehydes:	150	146	*	141	144	124	114
Designer drug isomers:	*	899	*	606	375	329	?
Derivatives:	5724	4533	*	3587	3258	2824	?
Metabolites incl. derivatives:	4136	3298	*	2596	2366
Chemical warfare agents:	71	71	*	67	67	67	166
Designer drug precursors:	1,158	725	*	639	588	446	236
Benzodiazepines:	272	269	*	238	218	205	187
Pharmaceutical drugs incl. metabolites:	4,460	4254	*	3357	3132	1975	1429
Pesticides:	315	304	*	199	166	147	125
Explosives:	53	45	*	25	24	26	17
Controlled compounds:	2621	1550	*	1148	1043	858	?
(* data not available)

Edited by Dr. Peter Rösner, Designer Drugs 2013 updates previous editions of the database, and is updated annually.

Available Database Formats

Compatible with most current and legacy mass spectrometry data systems, including:

• ACD/Labs MS Manager
• Agilent Chemstation, MassHunter
• Bruker/Varian
• JEOL
• Leco
• NIST MS Search (includes Thermo Xcalibur)
• PerkinElmer TurboMass
• Shimadzu GCMS Solution
• ThermoScientific INCOS/GCQ, Spectral ID, XCalibur
• Waters MassLynx

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
9783527334001	Designer Drugs 2013 library	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$4535.00
9783527334018	Designer Drugs 2013upgade	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$1895.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-33400-1 (2013), 978-3-527-33401-8 (2013 upgrade), 978-3-527-33332-5 (2012), 978-3-527-33333-2 (2012 upgrade), 978-3-527-32833-8 (2011), 978-3-527-32834-5 (2011 upgrade), 978-3-527-32725-6 (2010), 978-3-527-32726-3 (2010 upgrade), 978-3-527-32392-0 (2009), 978-3-527-32393-7 (2009 upgrade), 978-3-527-31899-5 (2008), 978-3-527-31979-4 (2007), 978-3-527-31980-0 (2007 Upgrade), 9783527321476 (2007 CD-ROM+Print).

See also: Combatting Designer Drugs Head On (remote), Chemistry Views, May 2012, Sewall -- "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."

---

Mass Spectra of Pesticides 2009

by Rolf Kühnle, June 2009

A pesticide is any substance or mixture of substances intended for preventing, destroying, repelling, or mitigating any pest. Because most pesticides are designed to be toxic to their target pest and because any substance can be harmful if used improperly, pesticide use is strictly controlled. Environmental monitoring and reliable identification of pesticides in small amounts requires sophisticated analytical techniques such as mass spectrometry. To identify a pesticide, searchable mass spectral reference data are indispensible. This new 2009 collection includes 1238 high quality mass spectra of pestizides such as insecticides, acaroids, nematicides, fungizides, rotendicides, mollucicides and repellents. The mass spectra are unreduced. Chemical structure, CAS RN, 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; PerkinElmer TurboMass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn; VG Labbase, Masslab; Waters Masslynx; Xcalibur

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9783527324880	Mass Spectra Pesticides 2009	EA	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$1750.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-32488-0

---

Mass Spectra of Pesticides with Retention Indices 2011

by Prof Luigi Mondello, November 2011

The Purest Samples Make the Best Pesticides Library

Mass Spectra of Pesticides contains 925 pesticides and 33 saturated hydrocarbons (C7-40) spectra with retention indices and chemical structures. All the spectra, registered with official CAS information, have been acquired from the injection of pure chemicals. All the retention indices reported have been verified with data reported in the specific literature, and tested for repeatability. The compounds had been tested three times during a six-month period.

The mass spectra and retention indices registered in the Mass Spectra of Pesticides library were obtained using the Shimadzu GCMS- QP2010 by the Mondello group of the University of Messina in Italy using the SLB-5ms.

Available Formats: Formats included on the disc include Agilent Chemstation and Masshunter, ACD/Labs MS Manager, NIST software (compatible with JEOL, Leco, Bruker, Thermo xCalibur), PerkinElmer TurboMass, Thermo Spectral ID, Waters TurboMass. Note: We do not offer the Shimadzu GCMS Solution format.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9781118145821	PESTICIDES MASS SPECTRAL LIBRARY	EA	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$1250.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

978-1-118-14582-1

---

FFNSC 2.0 - Flavors and Fragrances of Natural and Synthetic Compounds - Mass Spectral Database (Nov 2011)

by Prof Luigi Mondello

A Powerful Tool for Advanced Component Identification in Complex Mixtures

2nd Edition Expanded by 64%

Essential oils are mixtures consisting of monoterpene and sesquiterpene hydrocarbons, their oxygenated derivatives, and aliphatic oxygenated compounds. The difficulties that arise in the GC-MS peak identification of these complex samples is due to the fact that many terpenes have identical mass spectra. This is a consequence of similarities both in the initial molecule, or in the fragmentation patterns and rearrangements after ionization. Hence, MS identification of these compounds should always be accompanied by retention time information that may support the MS library search results. This innovative MS library for natural and synthetic products (essential oils, perfumes, etc.) makes the identification of unknown compounds in complex mixtures easier, faster and more reliable.

The use of chromatographic information, such as Linear Retention Index (LRI), can be used to filter MS results, enabling the more reliable peak assignment of components in complex mixtures.

Mass spectra, relative to standard and well-known simple matrix components, were obtained and recorded through GC-MS separation/identification. Furthermore, traditional information relative to each component (CAS number, common name, CAS name, molecular weight, compound formula, chemical class) plus linear retention index values are entered.

Flavors and Fragrances of Natural and Synthetic Compounds, 2nd edition contains 3000 mass spectra, LRI retention data, calculated Kovats RI, 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.

Statistics:

version:    2.0    1.3
# spectra:  3000   1831

Coverage includes the most important flavors and fragrances compounds.

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

• 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: Spectra and LRI's measured on a single instrument (Shimadzu GCMS-QP2010 series) in controlled conditions using quality pure samples sourced from leading suppliers and manufacturers. (Other larger quality libraries, like NIST, are often acquired from different sources with different instruments, and the NIST retention index library is obtained from the open literature.)
• Formats: NIST MS Search (compatible with most instruments, including Thermo Xcalibur, JEOL, Leco, ...), Agilent Chemstation/MassHunter, PerkinElmer TurboMass, ThermoFisher Spectral ID, Waters MassLynx, and ACD Labs MS Manager. (Note: the Shimadzu format is not included--this is only available from Shimadzu.)
• One Disc.
• The FFNSC library is recommended for customers needing mass spectra and LRI data for flavors and fragrances acquired under highly controlled conditions.

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.

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
9781118145838	MASS SPECTRA-FLAVORS & FRAGRANCES OF NATURAL AND SYNTHETIC COMPOUNDS 2ND EDITION REPLACES 9780470425213	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$3000.00
9781118145845	MASS SPECTRA FLAVORS/UPG AND FRAGRANCES OF NATURAL & SYNTHETIC COMPOUNDS 2ND EDITION (UPGRADE)	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$1200.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 2.0: 978-1-1181-4583-8; 2.0 upgrade from 1.3: 978-1-118-14584-5; old 1.3 version: 978-0-470-42521-3

---

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-ANDROGENS;ESTROGENS & other Steroids 2008	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$5440.00
9783527322992	MS of Adrogens; Estrogens; and other Steroids 2008 Upgrade	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$3020.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-471-74945-5

---

Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2011

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: Another 1000 new spectra have been revised or added to this gold standard, including novel therapeutics, designer drugs, herbal drugs, and a broad range of AIDS therapeutics, for a total of 8,650 clinically relevant substances, including more than 5,200 metabolites.

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 almost 9000 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 almost three decades.

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.

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 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 ersion.

Available Database Formats (2011)

Available Database Formats: ACD; Agilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-2010; Thermo Galactic SpectralID; Varian Saturn;VG Labbase, Masslab; Waters Masslynx; Xcalibar.

Note (2007): Under MassHunter, the ChemStation .L format in this library is "reduced," which means it displays fewer peaks. This is not the case with the other formats. This issue is planned to be worked on. Please ask us if you need a status update on this.

Structures are drawn in mol file format.

Market

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

Comments (2007)

"An invaluable source of reference for any environmental, toxilogical or analytical laboratory" -- Rapid Communications in MS

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 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).

Statistics

Edition            # Data Sets  Revised/Added
1st edition 1985   1500
2nd edition 1992   4700
supplemental 2000  6700
3rd edition 2007   7840         1900
4th edition 2011   8650         >1000

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

UOM=EA
Part No.	Description	est wt.	Quantity In Stock	Price	Quantity to order
9783527323982	MASS SPECTRAL LIBRARY OF DRUGS; POISONS; PESTICIDES & POLLUTANTS AND THEIR METABOLITES 2011 CDROM/PRINT	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$6895.00
9783527323999	MASS SPECTRAL LIBRARY OF DRUGS; POISONS; PESTICIDES & POLLUTANTS AND THEIR METABOLITES 2011/CDROM/PRINT; *UPGRADE FROM 2007*	0	0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$3500.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-3-527-32398-2 (2001), (old 2007 version): 9783527321469,9783527323289,9873527315383

---

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.

Each record contains:

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

Mass Spectra of Organic Compounds is an exceptional value for labs focused on combinatorial synthesis.

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[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$2000.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
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[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.	$2095.00
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

ISBN: 978-0-471-64798-0

---

Older Notes

Mass Spectra of Pharmaceuticals and Agrochemicals 2006, by Rolf Kühnle, ISBN: 978-3-527-31615-1. has been superseded by Mass Spectra of Pesticides.

---

Send comments on this page