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Wiley LC-MS Libraries

LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites
Scripps Center for Metabolomics,
Hans H. Maurer, Markus R. Meyer, Andreas G. Helfer, Armin A. Weber

Heighten screening sensitivity with metabolite-based LC-HR-MS/MS library

Developed by toxicologist Hans H. Maurer and his team, the Maurer/Meyer/Helfer/Weber LC-HR-MS/MS Library of Drugs, Poisons, and Their Metabolites consists of 5,006 spectra, over 2,000 parent drug or poisons, and over 3,000 of their metabolites or artifacts in over 95 compound classification groups. This metabolite-based library helps minimize the risk of false negative LC-MS results.

LC-high-resolution tandem mass spectrometry (LC-HR-MS/MS) provides various advantages for screening approaches, such as higher versatility, sensitivity, and specificity. This library is the basis for metabolite-based screening procedures described for various drug classes. Data fields within the library include compound name, empirical formula, exact molecular mass, exact precursor mass, polarity, retention time, CAS number, and category.

 


METLIN Mass Spectral Database
Scripps Center for Metabolomics,
Gary Siuzdak , H. P. Benton

Essential metabolite and tandem MS database for pharmaceuticals and preventive healthcare

The METLIN Mass Spectral Database, bundled with the 2017 edition of the NIST MS/MS library, is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis. Featuring over 942,000 spectra, METLIN is an essential resource in pharmaceuticals, preventive healthcare, and agricultural research.

Developed by the Scripps Center for Metabolomics, METLIN is comprised of more than 958,000 molecules, covering lipids, steroids, plant & bacteria metabolites, small peptides, carbohydrates, exogenous drugs/metabolites, central carbon metabolites, and toxicants. Each unique chemical structure features an in-silico spectrum at collision energies of 10, 20, and 40 eV. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data was generated using multiple instruments, including Agilent, Bruker, and Waters QTOF mass spectrometers.

 

LC-MSn Library of Drugs, Poisons and Their Metabolites, 2nd Edition
Scripps Center for Metabolomics,
Hans H. Maurer, Dirk K. Wissenbach, Armin A. Weber

Optimize your metabolite-based LC-MSn screening and minimize false negative resultse

The Maurer/Wissenbach/Weber LC-MSn Library of Drugs, Poisons, and Their Metabolites, Second Edition provides a proven metabolite-based LCMSn screening method and MS2 and MS3 spectra of over 2,270 parent compounds and over 3,600 of their metabolites, making it one of the only LC-MSn screening libraries that focuses on metabolite spectra.

The second edition was developed for forensic and clinical research and routine labs to quickly and accurately confirm and identify drugs, poisons, and/or their metabolites. Detection of metabolites increases the sensitivity, detection window and selectivity, allows confirmation of the body passage, and minimizes the risk of false negative LC-MS results possibly caused by ion suppression of the target analyte. Even the risk of false positive results can be reduced considering the metabolite patterns.

LC-MSn Library of Drugs, Poisons, and Their Metabolites, Second Edition includes instrument specific training inserts covering details on:
- Sample preparation methods
- Applied chromatographic conditions
- Applied MS settings

 

Wiley Registry of Tandem Mass Spectral Data, MS for ID
Herbert Oberacher, March 2012

High Mass-Accuracy LC-MS/MS Library

The Wiley Registry of Tandem Mass Spectral Data: MS for ID consists of 12,048 positive and negative mode spectra of over 1,000 compounds of interestfor forensics, toxicology, and pathology. Covering areas such as illicit drugs, pharmaceutical compounds, pesticides, and other small bioorganic molecules, this database is a reliable tool for the identification of small molecules with specificity usually about 95% and sensitivity exceeding 92%.¹ Each compound was carefully measured by the Oberacher team at the Institute of Legal Medicine, Innsbruck Medical University. A series of controlled conditions ensured accurate, reliable, and reproducible search results in a variety of settings. The library demonstrates high transferability to a variety of tandem mass spectrometric instruments. The Wiley Registry of Tandem Mass Spectral Data: MS for ID comes bundled with one of the most accurate search algorithms developed for LC-MS/MS providing fast, reproducible, and stable search results. ¹ Oral Presentation, ASMS 2011. On the Development of a Robust and Transferable Tandem Mass Spectral Library for the Identification of Small Bioorganic Molecules. Birthe Schubert and Herbert Oberacher. Institute of Legal Medicine, Innsbruck Medical University, Innsbruck, Austria.

AntiBase: The Natural Compound Identifier
Hartmut Laatsch, April 2017

Focused antimicrobial research through high-throughput screening library

Developed by Dr. Hartmut Laatsch, AntiBase: The Natural Compound Identifieris a compilation of natural products featuring properties of more than 40,000 compounds and over 41,000 chemical structures. This indispensable database provides researchers with a convenient way of checking if a compound with antimicrobial effects has already been studied and provides insights into biological activity correlated to structural information.

AntiBase includes compound property (molecular formula, mass, elemental composition, compound class), physico-chemical (melting point, optical rotation) and spectroscopic data (UV, 13C-NMR, IR, HRMS and mass spectra). Data has been collected from the primary and secondary literature, and then carefully checked and validated with most key references and source information provided as a data field.

Another unique feature of AntiBase is access to predicted 13C-NMR spectra for compounds in which no measured spectra are available. As an NMR shift search can easily be combined with a substructure search, this spectral data further enhances the power of AntiBase to easily differentiate between similar compounds. The predicted, high-quality NMR spectra were produced by Wiley's proprietary NMR spectrum prediction algorithm.