| Combined drug screening and confirmation by liquid chromatography time-of-flight mass spectrometry with reverse database search. | |
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MedLine Citation:
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PMID: 22411534 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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A method based on in-source collision-induced dissociation (ISCID) liquid chromatography time-of-flight mass spectrometry (LC-TOFMS) and reverse target database search was developed and evaluated for drug screening and confirmation in analytical toxicology context. An established LC-TOFMS screening method, in which identification relies solely on protonated molecule accurate mass measurement, isotopic pattern fit, and retention time (RT), was completed to include 1-3 qualifier ions for each analyte in the database. The qualifier ions for 431 compounds were selected from the experimental ISCID spectra, and their molecular formulae were assigned by applying SmartFormula3D and MSFragmenter software. Three qualifier ions were assigned for 64.5%, two or three for 81.4%, one for 14.8%, and none for 3.7% of the compounds studied. Comparison between ISCID LC-TOFMS and LC-TOFMS with 25 authentic autopsy urine samples showed an improved confidence level with the ISCID method, as isomeric interferences were excluded in most cases. However, some false negative (FN) results were obtained at low concentration levels close to the reporting criteria. The cut-off concentration of the ISCID method was 10-100 ng/mL with 80% of the 49 representative compounds tested, and the level was approximately two times higher than that obtained by LC ion trap MS. The presented method enables simultaneous screening and confirmation whenever at least one qualifier ion is available, as applying an accurate mass precursor ion and one product ion surpasses the standard of four identification points that is required by the current EU protocol. |
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Authors:
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Ana de Castro; Merja Gergov; Pekka Ostman; Ilkka Ojanperä; Anna Pelander |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-3-13 |
Journal Detail:
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Title: Analytical and bioanalytical chemistry Volume: - ISSN: 1618-2650 ISO Abbreviation: - Publication Date: 2012 Mar |
Date Detail:
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Created Date: 2012-3-13 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101134327 Medline TA: Anal Bioanal Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Institute of Forensic Sciences, Faculty of Medicine, San Francisco, s/n, 15782, Santiago de Compostela, Spain. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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