Systematic forensic toxicological analysis by liquid-chromatography-quadrupole-time-of-flight mass spectrometry in serum and comparison to gas chromatography-mass spectrometry. (June 2018)

• Record Type: Journal Article
• Authors: Grapp, Marcel; Kaufmann, Christoph; Streit, Frank; Binder, Lutz
• Is Part Of: Forensic science international. Volume 287(2018)
• Page Start: 63
• Page End: 73
• Publication Date: 2018-06
• Subjects: LC-QTOF-MS -- Systematic toxicological analysis -- Serum -- Non-targeted screening -- High-resolution mass spectrometry; Medical jurisprudence -- Periodicals; Chemistry, Forensic -- Periodicals; Forensic Medicine -- Periodicals; Médecine légale -- Périodiques; Chimie légale -- Périodiques; Gerechtelijke geneeskunde; Gerechtelijke chemie; Gerechtelijke psychiatrie; Chemistry, Forensic; Medical jurisprudence; Electronic journals; Periodicals; Electronic journals; 614.1
• DOI: 10.1016/j.forsciint.2018.03.039
• Languages: English
• ISSNs: 0379-0738

Abstract

Highlights: A comprehensive screening method using LC-QTOF-MS for forensic casework is presented. The applicability is demonstrated by analyzing 259 authentic serum samples. 950 compounds were detected and correlated with their drug serum concentrations. Compared to GC–MS, 240% (335 versus 141) more drugs were identified in serum samples. Abstract: Comprehensive screening procedures for psychoactive agents in body fluids are an essential task in clinical and forensic toxicology. With the continuous emergence and adaption of new psychoactive substances (NPS) keeping a screening method up to date is challenging. To meet these demands, hyphenated high-resolution mass spectrometry has gained interest as extensive and expandable screening approach. Here we present a comprehensive method for systematic toxicological analysis of serum by liquid chromatography-quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) with data independent acquisition. The potential of this method was demonstrated by analysis of 247 authentic serum- and 12 post-mortem femoral blood samples. Thus 950 compounds, comprising 185 different drugs and metabolites could be identified. For the detected substances, including pharmaceutical substances, illicit drugs as well as NPS, serum concentrations were confirmed ranging from traces to toxic values indicating the capability for forensic toxicological requirements. Positive identification of drugs was achieved by accurate mass measurement (±5 ppm for [M + H] + ; ±10 ppm for [M − H] − ), retention time (±0.35 min), isotopic pattern match (less than 10 m / z RMS [ppm]), isotope match intensity (less than 20% RMS) and the presence of at least two fragment ions. The LC-QTOF-MS procedure was shown to be superior to serum screening by GC–MS, since 240% (335 versus 141) more drugs were identified in serum samples compared to GC–MS.