LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites

Technique: LC-MS

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Overview

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.

Library Specifications

Spectra: 5,006
Structures: 3,144
Unique Compounds: 2,299
Metabolites/Artifacts: > 3,000
Endogenous Molecules: 70

Compatibility

Agilent MassHunter*, OpenLab*
Bruker MetaboScape, ToxTyper 2.0
Proteome Scaffold Elements*
NIST MS Search
Scripps XCMS
Shimadzu LabSolutions
Thermo Chromeleon™*, LCQUAN™, Mass Frontier™*, mzCloud™, TraceFinder™, ToxFinder™*, ToxID™*, xCalibur™*
Waters UNIFI

*Compatible with the NIST format

Compound Coverage

Compound coverage includes:

Acaricide
Alcohol deterrent
Aldosterone antagonist
Alkaloid
Alpha-reductase inhibitor
Anabolic
Analgesic
Androgen
Anesthetic
Anorectic
Antagonist of benzodiazepines
Anthelmintic
Antiamebic
Antiandrogen
Antianginal
Antiarrhythmic
Antibiotic
Anticholinergic
Anticoagulant
Anticonvulsant
Antidepressant
Antidiabetic
Antidiarrheal
Antidote
Antiemetic
Antiestrogen
Antiglaucoma agent
Antigonadotropin
Antihistamine
Antihypertensive
Antihypotensive
Anti-inflammatory
Antilipemic
Antimalarial
Antimigraine
Antimycotic
Antiparkinsonion
Antiphlogistic
Antirheumatic
Antiseptic
Antismoking agent
Antispasmotic
Antitussive
Aromatase inhibitor
Beta-Blocker
Biomolecule
Bronchodilator
Ca Antagonist
Calcium sensitizer
Cannabinoid
Capillary protectant
Cardiac glycoside
Cardiotonic
ChE inhibitor
Chemical
Cholinergic
Coronary dilator
Corticoid
CYP Inducer
Cytostatic
Dermatic
Designer drug
Designer opioid
Diagnostic aid
Dietary supplement
Diuretic
DNA synthesis inhibitor
Dopamine antagonist
Doping agent
Drug of abuse
Emetic
Estrogen
Expectorant
Experimental drug
Fatty acid
Flavor
Fungal metabolites
Fungicide
Gestagen
Glucocorticoid
H2-Blocker
Haemostatic
Herbicide
Hormone
Hyperammonaemia
Hypnotic
Immunomodulator
Immunosuppressant
Ingredient of black pepper
Ingredient of Ipecac
Ingredient of laburnum anagyr.
Ingredient of nutmeg
Ingredient of opium
Ingredient of Ricinus communis
Insecticide
Laxative
Liver protective
Local anesthetic
Metamfetamine precursor
Muscle power enhancer
Mushroom toxin
Mydriatic
Neuroleptic
Nootropic
Opioid antagonist
Ovulation stimulant
Pesticide
Plant ingredient
Polyneuropathy medication
Potent analgesic
Potent antitussive
Preservative
Psychedelic
Renin inhibitor
Research chemical
Rodenticide
Rubefacient
Scabicide
Sedative
Softener
SSRI for delaying ejaculation
Standard
Stimulant
Sweetener
Sympathomimetic
Thromb.aggr.inhib.
Tocolytic
Tranquilizer
Trichomonacide
Tuberculostatic
Tyrosinemia medication
Uricosuric
Urinary antiseptic
Vasoconstrictor
Vasodilator
Vasopressin antagonist
Virustatic
Vitamin
X-ray contrast medium

Compound coverage can be searched at www.compoundsearch.com.