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The Wiley spectral libraries are offering millions of spectra for confident compound identification across various techniques, including LCMS.

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

ISBN 978-3-527-34338-6
Heighten screenin gsensitivity 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
ISBN 978-1-119-37705-4
METLIN is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis.
The database is an essential resource in pharmaceutical, preventive healthcare, and agricultural research, providing compound information for most of the 958,000 chemical structures. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data were generated using multiple instruments, including Agilent, Bruker and Waters QTOF mass spectrometers. Wiley’s version of METLIN Mass Spectral Database comes bundled with the 2017 edition of the NIST MS/MS library featuring 652,475 spectra for 15,243 compounds and 123,881 ions.

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

Wiley Registry of Tandem Mass Spectral Data, MS for ID

Herbert Oberacher, March 2012
ISBN 978-1-118-03744-7

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.

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AntiBase: The Natural Compound Identifier

Hartmut Laatsch, April 2017
ISBN 978-3-527-34359-1
AntiBase is a comprehensive compilation of natural products featuring properties of more than 43,700 compounds. In addition to providing researchers the convenience of checking if a compound with antimicrobial effects has already been studied, AntiBase also provide insights into biological activity correlated to structural information as well. Antimicrobial activity is a key feature in translational and precision medicine making AntiBase an indispensable tool for emerging genomic and metabolomic research.