A Collection of Mass Spectrometry Databases for use with ACD/Labs MS Product Line
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Wiley Registry 10th Edition/NIST 2014 Mass Spectral Library
The Wiley Registry 10th Edition/NIST 2014 is the largest mass spectral library commercially available, making it essential for any analytical laboratory.
This collection includes spectra with searchable chemical structures for more than 960,000 compounds of interest across many diverse applications, including quality assurance, food safety, environmental science, forensics, and more. The new edition contains an estimated 750,000 unique compounds.
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Wiley Registry of Mass Spectral Data, 10th Edition
Now available in ACD/MS Workbook Suite format.
The Wiley Registry of Mass Spectral Data, 10th Edition offers the largest mass spectral library ever commercially available, with over 719,000 spectra and over 684,000 searchable chemical structures. Containing over 638,000 unique compounds, the Wiley Registry is a must-have for any analytical laboratory. Applications include pathology, toxicology, forensics, quality assurance, border control, research and development, commercial deformulation, food safety, food quality, environmental science, and identifying an unknown compound or confirming a known compound.
Reliably detecting unknowns is limited without adequate spectral library coverage. With the addition of hundreds of thousands of compounds as well as combinatorial synthesis building blocks, the Wiley Registry provides labs with a powerful tool for detection of known unknowns as well as novel unknowns requiring fragmentation analysis.
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Mass Spectra of Designer Drugs 2014
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.
Mass Spectra of Designer Drugs 2014 covers the entire range of designer drugs up to December 2013. Carefully compiled by the mass spectral experts at the Regional Departments of Criminal Investigation in Kiel, Hamburg, and Wiesbaden, Germany, this database includes:
- Over 16,000 chemical compounds
- Over 21,000 mass spectra with structures
- Chemical warfare agents, added due to the interest in homeland security
The library is compiled from data taken from both legal and underground literature, providing the most comprehensive picture of these compounds.
Compound Classes:
amphetamines: 1217 barbiturates: 54 metabolites incl. derivatives: 3349 methylenedioxyphenethylamines: 424 arylpropan-2-amines: 170 chemical warfare agents: 69 phenethylamines: 1747 arylbutan-2-amines: 391 designer drug precursors: 1038 tryptamines: 323 1-aryl-2-nitro-ethenes: 41 pharmaceutical drugs incl. derivatives: 3045 piperazines: 813 1-aryl-2-nitroprop-1-enes: 60 pesticides: 263 opiates: 140 1-aryl-2-nitrobut-1-ene: 44 explosives: 26 fentanyles: 281 benzaldehydes: 126 controlled compounds: 3211 cathinones: 576 benzodiazepines: 194 phencyclidines: 1 
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Wiley Registry of Tandem Mass Spectral Data, MS for ID
The Wiley Registry® of Tandem Mass Spectral Data: MS for ID contains 10,000 positive and negative modes spectra of over 1200 compounds of interest for forensics, toxicology, and pathology. Areas covered include:
- Illicit drugs
- Pharmaceutical compounds
- Pesticides
- Other small bioorganic molecules
Each compound has been carefully measured by the Oberacher team at the Institute of Legal Medicine, Innsbruck Medical University, in a series of controlled conditions to enable accurate, reliable, and reproducible search results in a variety of settings.
The Wiley Registry of Tandem Mass Spectral Data: MS for ID comes bundled with one of the most accurate search algorithms developed for LC-MSMS and is also made available in formats compatible with current LC-MSMS software systems.
It is a reliable tool for the identification of small molecules. Specificity is usually above 95%; sensitivity exceeds 92%. The library shows very good transferability to a diverse variety of tandem mass spectrometric instruments. Possible fields of applications include forensics, metabolomics, pharmaceutical research, toxicology, and environmental analysis.
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FAMEs Fatty Acid Methyl Esters: Mass Spectral Library
Fatty acids are important compounds in food analysis, since they are sample-specific. They can be used as markers or their profile can be used as a fingerprint (e.g., bacteria fatty acids) or to reveal fraud (e.g., seed oil added to olive oil). In GC, fatty acids are analyzed after derivatization to methyl esters (FAMEs). FAME is a library of 240 spectra and structures of fatty acid methyl esters, including their Linear Retention Index and calculated Kovats Retention Index.
The database contains linear retention index data, registered using an alkane mixture on an apolar column and using also a FAMEs and a FAEEs (fatty acid ethyl esters) mixture on a polar one. The addition of the retention index data enables more reliable compound matching and identification of unknowns.
While other methods, such as LC-MSMS can be used, when using such a highly selective method technicians can only detect what they are looking for, while when performing broader TIC screening using GC/MS, no information is lost. Applications include building FAMEs profiles of target bacteria (e.g., Pseudomonas aeruginosa).
- 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
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Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds, 3rd Edition
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, 3rd 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.
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NIST/EPA/NIH Mass Spectral Library 2014
NIST/EPA/NIH 2014 is a trusted source of mass spectral data. Wiley's NIST 2014 contains the complete NIST software suite as well as the various NIST libraries in NIST and native manufacturer formats to enable access to advanced search, analysis, and reporting methods found in the original and legacy manufacturer software systems.
Wiley's NIST/EPA/NIH 2014 comes with 1) Wiley technical support, 2) NIST technical support, 3) the most formats available on one disc, and 4) easy, well-documented installation instructions.
NIST/EPA/NIH 2014 edition contains:
- 276,248 EI spectra for 242,466 compounds
- NIST 14 MS/MS libraries with 234,284 spectra of 45,298 ions
- GC Methods/Retention indices library with 82,868 compounds; 56,216 compounds in the Main library have retention index data
Features and functionality included in the NIST MS Software Suite:
- Exact mass search indexing for main and Wiley libraries
- Substructure identification tool
- High-mass accuracy interpretation of molecular ions and product ions
- Improved memory performance for very large libraries
- Improved GC and GC/MS method development
- Display of spectra derivatives as replicates
- MS/MS in EI for search against neutral losses
- Substructure identification tool and improved structural searching
- Improved import of centroid mzXML and mzData MS and MS/MS spectra
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Mass Spectra of Pesticides with Retention Indices
Mass Spectra of Pesticides contains 925 pesticides and 33 saturated hydrocarbons (C7-40) spectra with retention indices.
All the spectra, registered with official CAS information, have been acquired from the injection of pure chemicals. Reported retention indices have been verified with data reported in the specific literature, and tested for repeatability.
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Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants: and Their Metabolites 2011
The world's most comprehensive reference for forensic toxicologists is keeping pace with recent developments in clinical toxicology in its new release: Another 800 new spectra have been added to this gold standard, including novel designer drugs and a broad range of AIDS therapeutics, for a total of 8650 clinically relevant substances, including 5200 metabolites.
The latest version contains almost 9000 data sets, among which 1000 data sets have been revised or added. Over 5200 data sets are from metabolites.
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Mass Spectra of Physiol. Active Substances: Incl. Drugs, Steroid Hormones, Endocr. Distrupt.
Steroids are of considerable therapeutic importance but are increasingly being abused for performance enhancement. 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, and has been expended in collaboration with the Institute of Biochemistry, German Sport University Cologne. It 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.
