Detection and identification of 700 drugs by multi-target screening with a 3200 Q TRAP® LC-MS/MS system and library searching

• Published in: Analytical & bioanalytical chemistry (Print) Vol. 396; no. 7; pp. 2425 - 2434
• Main Authors: Dresen, S., Ferreirós, N., Gnann, H., Zimmermann, R., Weinmann, W.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01.04.2010; Springer
• Subjects: Algorithms; Analysis; Analytical Chemistry; Biochemistry; Blood; Blood Chemical Analysis - methods; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Chromatographic methods and physical methods associated with chromatography; Complex Mixtures - analysis; Database Management Systems; Databases, Factual; Drug Discovery - methods; Drug utilization; Drugs; Exact sciences and technology; Food Science; Forensic toxicology; General, instrumentation; Humans; Identification and classification; Information management; Information Storage and Retrieval - methods; Laboratory Medicine; Libraries; Liquid chromatography; Mandatory drug testing; Mass spectrometry; Mathematical analysis; Medical examination; Methods; Miscellaneous; Monitoring/Environmental Analysis; Original Paper; Other chromatographic methods; Pharmaceutical Preparations - blood; Pharmaceutical Preparations - urine; Reproducibility of Results; Scientific and technical libraries; Screening; Searching; Sensitivity and Specificity; Serum; Software; Spectra; Spectrometric and optical methods; Spectrometry, Mass, Electrospray Ionization - methods; Urinalysis - methods; Germany; Toxicology; Drug monitoring; Forensics; Drug screening; Mass spectrometry; Liquid chromatography–tandem mass spectrometry; Biological fluid; Metabolite; Standardization; Instrumentation; Product; Liquid chromatography-tandem mass spectrometry; Identification; Retention time; Electrospray; Immunological method; Target; Ion trap; Diode array; Quantitative analysis; Drug; Automation; Sample; Liquid chromatography; Chemical ionization; Automatic processing; Gas chromatography; Screening; Survey; Mass spectrometry MS/MS; Simultaneous measurement; Transition; Software; Library; Detection; Application
• ISSN: 1618-2642; 1618-2650
• DOI: 10.1007/s00216-010-3485-2

The multi-target screening method described in this work allows the simultaneous detection and identification of 700 drugs and metabolites in biological fluids using a hybrid triple-quadrupole linear ion trap mass spectrometer in a single analytical run. After standardization of the method, the retention times of 700 compounds were determined and transitions for each compound were selected by a “scheduled” survey MRM scan, followed by an information-dependent acquisition using the sensitive enhanced product ion scan of a Q TRAP ® hybrid instrument. The identification of the compounds in the samples analyzed was accomplished by searching the tandem mass spectrometry (MS/MS) spectra against the library we developed, which contains electrospray ionization–MS/MS spectra of over 1,250 compounds. The multi-target screening method together with the library was included in a software program for routine screening and quantitation to achieve automated acquisition and library searching. With the help of this software application, the time for evaluation and interpretation of the results could be drastically reduced. This new multi-target screening method has been successfully applied for the analysis of postmortem and traffic offense samples as well as proficiency testing, and complements screening with immunoassays, gas chromatography–mass spectrometry, and liquid chromatography–diode-array detection. Other possible applications are analysis in clinical toxicology (for intoxication cases), in psychiatry (antidepressants and other psychoactive drugs), and in forensic toxicology (drugs and driving, workplace drug testing, oral fluid analysis, drug-facilitated sexual assault).