LC-MSn Library of Drugs, Poisons and Their Metabolites, 2014

LC-MSn Library of Drugs, Poisons and Their Metabolites, 2014
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by Hans H. Maurer, Dirk K. Wissen, Armin A. Weber

Most of the CNS acting drugs (e.g. drugs of abuse) are lipophilic compounds which are excreted into urine mainly in metabolized form. Common GC-MS screening, using comprehensive libraries with electron ionization spectra and sophisticated search algorithms, provides excellent screening results with the limitation of volatile and apolar compounds. LCMSn screening with corresponding libraries can overcome these limitations, but up until now, all have mainly covered parent compounds. Thus their applicability for urine screening is limited because most toxicologically relevant compounds are excreted into urine more or less exclusively as phase I and/or II metabolites.

The Maurer/Wissenbach/Weber LCMSn Library of Drugs, Poisons, and Their Metabolites provides a proven metabolite-based LCMSn screening methods and MS2 and MS3 spectra of about 1,500 parent compounds and 3,000 of their metabolites. Detection of metabolites increases the sensitivity, detection window, and the selectivity, allows confirmation of the body passage, and finally, 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.

Compound Coverage

Antiparkinsonian, Antirheumatic, Antiseptic, Antispasmodic, Antitussive, Aromatase inhibitor, Benign prostatic hyperplasia drug, Beta Blocker, Bronchodilator, Ca Antagonist, Cannabimimetic, Cannabinoid, Capillary protectant, Cardiotonic, ChE inhibitor for M. Alzheimer, Chemical, Chemotherapeutic, Cholinergic, Coronary dilator, Dermatic, Designer drug, Diagnostic aid, Diuretic, Dopamine agonist, Doping agent, Emetic, Endogenous biomolecule/impurity, Expectorant, Fungicide, GABA, Antagonist, Gestagen, H2, Blocker, Hemostatic, Herbicide, Hypnotic, Immunosuppressant, Incontinence drug, Ingredient of black pepper, Ingredient of cannabis, Ingredient of nutmeg, Ingredient of opium, Insecticide, Laxative, Local anesthetic, Muscle relaxant, Mydriatic, Neuroleptic, Nicotine replacement therapeutic, Nootropic, Opioid antagonist, Ovulation stimulant, Parasympatholytic, Parasympathomimetic, Pesticide, Potent analgesic, Potent antitussive, Preservative, Psychedelic, Rodenticide, Rubber additive, Rubefacient in pepper spray, Sedative, Selective estrogen receptor modulator, Serotonin antagonist, Softener, Steroid, Stimulant, Sympatholytic, Sympathomimetic, Thrombocyte aggregation inhibitor, Tocolytic, Tranquilizer, Tuberculostatic, Ulcus therapeutic, Uricosuric, Urinary antiseptic, Vasoconstrictor, Vasodilator, Virustatic.


Spectra: >10,000
Structures: 6,000
Toxicologically Relevant Compounds: 1,500
Metabolites/Artifacts: 3,000
Endogenous Molecules/Impurities: 50

Compatible with: • NIST • Bruker • Thermo

About the Authors

After having published several editions of the unique Maurer/Pfleger/Weber: Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants and their Metabolites, Wiley-VCH, Weinheim (Germany), Hans H. Maurer started in 2008 together with his coworkers Dirk K. Wissenbach and Armin A. Weber to develop this first metabolite-based LC-MSn library of Drugs, Poisons, and their Metabolites. Under guidance of Hans Maurer, Dirk K. Wissenbach developed the corresponding urine drug screening during his PhD studies and the mass spectra collected for this screening have been the basis of this new library. After completion of his PhD, he moved to the Helmholtz Centre for Environmental Research in Leipzig, Germany, where he is involved in MS-based research on the environmental impact on the human metabolome. Armin A. Weber, already coauthor of the GC-MS library, is involved in various research projects and particularly responsible for all technical and software developments also for this data collection.


  • Development of the First Metabolite-based LC-MSn Urine Drug Screening Procedure
    Dissertation, zur Erlangung des Grades des Doktors der Naturwissenschaften der Naturwissenschaftlich-Technischen Fakultät III Chemie, Pharmazie, Bio- und Werkstoffwissenschaften der Universität des Saarlandes von Dirk K. Wissenbach Saarbrücken 2012
  • Development of the First Metabolite-Based LC-MSN Urine Drug Sscreening Procedure-Exemplified for Antidepressants.
    Wissenbach DK, Meyer MR, Remane D, Weber AA, Maurer HH (2011) Anal Bioanal
    Chem 400:79-88 (DOI: 10.1007/S00216-010-4398-9)
  • Drugs of Abuse Sceening In Urine as Part of a Metabolite-Based LC-MSN Screening Concept.
    Wissenbach DK, Meyer MR, Remane D, Philipp AA, Weber AA, Maurer HH (2011)
    Anal Bioanal Chem 400:3481-3489 (DOI: 10.1007/S00216-011-5032-1)
  • Towards a Universal LC-MS Screening Procedure – Can a Linear Ion Trap (LIT) LC-MSn Screening Approach and Reference Library be Used on a Quadrupole-LIT Hybrid Instrument?
    Wissenbach DK, Meyer MR, Weber AA, Remane D, Ewald AH, Peters FT, Maurer HH (2012) J Mass Spectrom DOI (DOI: 10.1002/JMS.2027)
Part No. Description Price
9783527337422 Maurer/Wissenbach/Weber LC-MSn Library of Drugs, Poisons and Their Metabolites, 2014 $2595.00

ISBN: 978-3-527-33742-2 (2014)

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