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Development of a sensitive untargeted liquid chromatography-high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances.
Drug Test Anal. 2019 May; 11(5):697-708.DT

Abstract

Untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) techniques have become indispensable tools for systematic toxicological analysis. They allow the research of an almost unlimited number of drugs within a single analytical cycle, but shared mass spectra libraries are still missing to identify newly marketed compounds, along with defined analytical procedures. This article describes the optimization, validation, and application of an untargeted screening method devoted to hair analysis using data-dependent analysis (DDA) and a shared HRMS database. This method used an ultra-high performance liquid chromatography coupled to a benchtop Orbitrap. Raw MS data were processed with Compound Discoverer software coupled to the mzCloud™ library. Optimizations were performed on blank hair spiked with 19 analytes having different physical and chemical properties. To validate the effectiveness of a shared spectra database, 20 compounds spectra were added and then retrospectively screened. Sensitivity and reliability were evaluated on 317 compounds of interest in toxicology. The method was then applied to 11 hair samples. The matrix effect range by ion suppression/enhancement was 40%-110%. The method allows the detection of 284 among the 317 screened compounds, including 72 new psychoactive substances (NPS). Lower limit of identification (LLOI) and lower limit of detection (LLOD) were 1 to 1000 pg/mg and 1 to 500 pg/mg, respectively. The method was successfully applied to 11 clinical cases and 144 compounds were identified including 24 NPS including AKB48-5F for the first time in hair. We developed and validated an LC-HRMS untargeted screening of 284 compounds and successfully applied it to 11 real hair samples.

Authors+Show Affiliations

Plateforme de Spectrométrie de Masse MassSpecLab, INSERM UMR 1173, UFR des Sciences de la Santé Simone Veil, Université Versailles Saint-Quentin, Montigny le Bretonneux, France. Laboratoire de Pharmacologie - Toxicologie, Centre Hospitalier Universitaire Raymond Poincaré, Garches, France.Plateforme de Spectrométrie de Masse MassSpecLab, INSERM UMR 1173, UFR des Sciences de la Santé Simone Veil, Université Versailles Saint-Quentin, Montigny le Bretonneux, France. Laboratoire de Pharmacologie - Toxicologie, Centre Hospitalier Universitaire Raymond Poincaré, Garches, France.Thermo, San José, CA, USA.HighChem, Ltd., Bratislava, Slovakia.Service d'addictologie, Hôpital la Pitié Salpêtrière, Paris, France.Service de médecine légale, Centre Hospitalier Universitaire Raymond Poincaré, Garches, France.Laboratoire de Pharmacologie - Toxicologie, Centre Hospitalier Universitaire Raymond Poincaré, Garches, France.Plateforme de Spectrométrie de Masse MassSpecLab, INSERM UMR 1173, UFR des Sciences de la Santé Simone Veil, Université Versailles Saint-Quentin, Montigny le Bretonneux, France. Departement des maladies respiratoires, Hôpital Foch, Suresnes, France.Plateforme de Spectrométrie de Masse MassSpecLab, INSERM UMR 1173, UFR des Sciences de la Santé Simone Veil, Université Versailles Saint-Quentin, Montigny le Bretonneux, France. Laboratoire de Pharmacologie - Toxicologie, Centre Hospitalier Universitaire Raymond Poincaré, Garches, France.

Pub Type(s)

Journal Article
Validation Study

Language

eng

PubMed ID

30394697

Citation

Fabresse, Nicolas, et al. "Development of a Sensitive Untargeted Liquid Chromatography-high Resolution Mass Spectrometry Screening Devoted to Hair Analysis Through a Shared MS2 Spectra Database: a Step Toward Early Detection of New Psychoactive Substances." Drug Testing and Analysis, vol. 11, no. 5, 2019, pp. 697-708.
Fabresse N, Larabi IA, Stratton T, et al. Development of a sensitive untargeted liquid chromatography-high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances. Drug Test Anal. 2019;11(5):697-708.
Fabresse, N., Larabi, I. A., Stratton, T., Mistrik, R., Pfau, G., Lorin de la Grandmaison, G., Etting, I., Grassin Delyle, S., & Alvarez, J. C. (2019). Development of a sensitive untargeted liquid chromatography-high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances. Drug Testing and Analysis, 11(5), 697-708. https://doi.org/10.1002/dta.2535
Fabresse N, et al. Development of a Sensitive Untargeted Liquid Chromatography-high Resolution Mass Spectrometry Screening Devoted to Hair Analysis Through a Shared MS2 Spectra Database: a Step Toward Early Detection of New Psychoactive Substances. Drug Test Anal. 2019;11(5):697-708. PubMed PMID: 30394697.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Development of a sensitive untargeted liquid chromatography-high resolution mass spectrometry screening devoted to hair analysis through a shared MS2 spectra database: A step toward early detection of new psychoactive substances. AU - Fabresse,Nicolas, AU - Larabi,Islam Amine, AU - Stratton,Tim, AU - Mistrik,Robert, AU - Pfau,Gregory, AU - Lorin de la Grandmaison,Geoffroy, AU - Etting,Isabelle, AU - Grassin Delyle,Stanislas, AU - Alvarez,Jean-Claude, Y1 - 2018/11/25/ PY - 2018/08/01/received PY - 2018/10/05/revised PY - 2018/10/24/accepted PY - 2018/11/6/pubmed PY - 2019/8/14/medline PY - 2018/11/6/entrez KW - HRMS KW - NPS KW - hair KW - toxicology SP - 697 EP - 708 JF - Drug testing and analysis JO - Drug Test Anal VL - 11 IS - 5 N2 - Untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) techniques have become indispensable tools for systematic toxicological analysis. They allow the research of an almost unlimited number of drugs within a single analytical cycle, but shared mass spectra libraries are still missing to identify newly marketed compounds, along with defined analytical procedures. This article describes the optimization, validation, and application of an untargeted screening method devoted to hair analysis using data-dependent analysis (DDA) and a shared HRMS database. This method used an ultra-high performance liquid chromatography coupled to a benchtop Orbitrap. Raw MS data were processed with Compound Discoverer software coupled to the mzCloud™ library. Optimizations were performed on blank hair spiked with 19 analytes having different physical and chemical properties. To validate the effectiveness of a shared spectra database, 20 compounds spectra were added and then retrospectively screened. Sensitivity and reliability were evaluated on 317 compounds of interest in toxicology. The method was then applied to 11 hair samples. The matrix effect range by ion suppression/enhancement was 40%-110%. The method allows the detection of 284 among the 317 screened compounds, including 72 new psychoactive substances (NPS). Lower limit of identification (LLOI) and lower limit of detection (LLOD) were 1 to 1000 pg/mg and 1 to 500 pg/mg, respectively. The method was successfully applied to 11 clinical cases and 144 compounds were identified including 24 NPS including AKB48-5F for the first time in hair. We developed and validated an LC-HRMS untargeted screening of 284 compounds and successfully applied it to 11 real hair samples. SN - 1942-7611 UR - https://www.unboundmedicine.com/medline/citation/30394697/Development_of_a_sensitive_untargeted_liquid_chromatography_high_resolution_mass_spectrometry_screening_devoted_to_hair_analysis_through_a_shared_MS2_spectra_database:_A_step_toward_early_detection_of_new_psychoactive_substances_ L2 - https://doi.org/10.1002/dta.2535 DB - PRIME DP - Unbound Medicine ER -