Development of a GC-APCI-QTOFMS library for new psychoactive substances and comparison to a commercial ESI library

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Mesihää , S , Ketola , R A , Pelander , A , Rasanen , I & Ojanpera , I 2017 , ' Development of a GC-APCI-QTOFMS library for new psychoactive substances and comparison to a commercial ESI library ' , Analytical and Bioanalytical Chemistry , vol. 409 , no. 8 , pp. 2007-2013 . https://doi.org/10.1007/s00216-016-0148-y

Title: Development of a GC-APCI-QTOFMS library for new psychoactive substances and comparison to a commercial ESI library
Author: Mesihää, Samuel; Ketola, Raimo A.; Pelander, Anna; Rasanen, Ilpo; Ojanpera, Ilkka
Contributor: University of Helsinki, Medicum
University of Helsinki, University of Helsinki
Date: 2017-03
Language: eng
Number of pages: 7
Belongs to series: Analytical and Bioanalytical Chemistry
ISSN: 1618-2642
URI: http://hdl.handle.net/10138/237432
Abstract: Gas chromatography coupled to atmospheric pressure chemical ionization quadrupole time-of-flight mass spectrometry (GC-APCI-QTOFMS) was evaluated for the identification of new psychoactive substances (NPS). An in-house high mass resolution GC-APCI-QTOFMS test library was developed for 29 nitrogen-containing drugs belonging mostly to synthetic stimulants. The library was based on 12 intra-day measurements of each compound at three different collision energies, 10, 20 and 40 eV. The in-house library mass spectra were compared to mass spectra from a commercial library constructed by liquid chromatography-electrospray ionization (LC-ESI) QTOFMS. The reversed library search scores between the in-house GC-APCI library and the commercial LC-ESI library were compared once a week during a 5-week period by using data measured by GC-APCI-QTOFMS. The protonated molecule was found for all drugs in the full scan mode, and the drugs were successfully identified by both libraries in the targeted MS/MS mode. The GC-APCI library score averaged over all collision energies was as high as 94.4/100 with a high repeatability, while the LC-ESI library score was also high (89.7/100) with a repeatability only slightly worse. These results highlight the merits of GC-APCI-QTOFMS in the analysis of NPS even in situations where the reference standards are not immediately available, taking advantage of the accurate mass measurement of the protonated molecule and product ions, and comparison to existing soft-ionization mass spectral libraries.
Subject: New psychoactive substances
Mass spectral library
Gas chromatography
Atmospheric pressure chemical ionization
Electrospray ionization
Time-of-flight mass spectrometry
TIME-OF-FLIGHT
PRESSURE CHEMICAL-IONIZATION
PRODUCT ION SPECTRA
MASS-SPECTROMETRY
GAS-CHROMATOGRAPHY
DRUGS
QUANTIFICATION
IDENTIFICATION
SEARCH
MS
319 Forensic science and other medical sciences
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