HighResNPS.com – an Internet Database for Liquid Chromatography - High Resolution Mass Spectrometry Screening for New Psychoactive Substances: S 128

Publikation: KonferencebidragKonferenceabstrakt til konferenceForskningpeer review

  • Petur Weihe Dalsgaard, Københavns Universitet, Danmark
  • Christian Brinch Mollerup, Københavns Universitet, Danmark
  • Marie Mardal, Københavns Universitet, Danmark
  • Mette Findal Andreasen
  • Kristian Linnet, Københavns Universitet, Danmark
Background/Introduction: The number of new psychoactive substances (NPS) is constantly increasing which makes it challenging to keep the screening libraries updated with the relevant analytical targets. Liquid chromatography coupled High Resolution Mass Spectrometry (LC-HRMS) screening methods frequently utilize accurate mass of fragment ions for identification, in addition to retention time and accurate mass of precursor ions. The fragment ion information is obtained with data independent acquisition or data dependent acquisition. Both tend to generate similar fragment ions, when acquired with similar conditions.
Objective: We set out to build a crowd-sourced, free-of-charge mass spectral database for NPS that could be used by HRMS users, independent of instrument and software system.
Methods: The contributing laboratories defined their user profile with experimental setup and location. NPS data entries consisted of exact mass of protonated molecular ions with exact mass of the three highest intensity fragment ions; preferably corresponding molecular formulas, retention time on the defined system, International Chemical Identifier (InChI) key, and systematic chemical name (IUPAC). Furthermore, upload of acquired mass spectra and molecular structure was encouraged. The uploaded data and spectra were not reviewed, but users were encouraged to report any inconsistencies. The database could be viewed directly on the homepage, or exported as an Excel spreadsheet, making it compatible with most screening platforms after minor formatting.
Results: Currently, 11 users from 9 laboratories in 7 counties have contributed with 318 entries to the database with experimental data containing at least one fragment ion. 66% of the uploaded data were based on reference standards. Synthetic cannabinoids and their metabolites constitute more than 60% of the database and opioids and their metabolites account for around 15% of the entries. 74% of the entries in HighResNPS are present in the European Database on New Drugs (EDND) governed by the European Monitoring Centre for Drugs and Drug Addiction (EMCDDA) and 12% of the entries were metabolites. In total, the database contained 264 unique compounds with at least one fragment ion, covering 29% of EDND. Fifty compounds were submitted by at least two laboratories, where 98% (n=49) had at least one fragment ion in common, and 60% (n=30) had two or three fragment ions in common. The database contained 29 isomer groups; 70 compounds in total. Twenty isomer groups were distinguishable by at least one fragment ion. The majority of the non-distinguishable isomers were position isomers, such as ortho-, meta-, and para-methyl-amphetamine.
Conclusion/Discussions: . The overlapping entries of the database verify that similar fragment ions can be observed from identical compounds across different LC-HRMS systems. The inclusion of fragment ions from other labs can reduce false positive identifications, when no reference standard is available in-house. HighResNPS can serve as a useful add-on in LC-HRMS semi-targeted and non-targeted screening workflows in clinical or forensic toxicology cases.
Keywords: Toxicological Screening, New Psychoactive Substances, High Resolution Mass Spectrometry, Internet DaatabasePLATFORM
Udgivelsesår10 jan. 2018
Antal sider1
StatusUdgivet - 10 jan. 2018
Begivenhed2017 Joint meeting of the Society og Forensic Toxicologists and The International Association of Forensic Toxicologists: Oprindelig planlagt sept 9-14, 2017, afholdt jan 7-11, 2018 - Waldorf Astoria Boca Raton Resort, Boca Raton, USA
Varighed: 7 jan. 201811 jan. 2018


Konference2017 Joint meeting of the Society og Forensic Toxicologists and The International Association of Forensic Toxicologists
LokationWaldorf Astoria Boca Raton Resort
ByBoca Raton


  • Toxicological Screening, New Psychoactive Substances, High Resolution Mass Spectrometry, Internet Daatabase

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