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Metabolomics-driven determination of targets for salicylic acid and ibuprofen in positive electrospray ionization using LC-HRMS. | LitMetric

Metabolomics-driven determination of targets for salicylic acid and ibuprofen in positive electrospray ionization using LC-HRMS.

Drug Test Anal

Section of Forensic Chemistry, Department of Forensic Medicine, Faculty of Health and Medical Sciences, University of Copenhagen, Copenhagen, Denmark.

Published: April 2022

AI Article Synopsis

  • Systematic toxicological analysis often uses liquid chromatography and mass spectrometry with positive electrospray ionization for a variety of drugs, but some acidic drugs need negative ionization methods.
  • This study focused on salicylic acid and ibuprofen through a retrospective investigation of 1,717 whole-blood samples collected between 2014 and 2019, revealing 48 positive samples for salicylic acid and 78 for ibuprofen.
  • Metabolomic analysis identified specific adducts linked to both drugs, with notable presence rates in positive cases, highlighting their significance in forensic toxicology.

Article Abstract

Due to the large number of basic therapeutic and illicit drugs, systematic toxicological analysis has widely been performed with liquid chromatography coupled to mass spectrometry using positive electrospray ionization. However, there exist a smaller number of drugs, typically acidic drugs, which require the use of negative electrospray ionization either via a separate analysis or polarity switching. Here, targets relating to salicylic acid and ibuprofen in positive electrospray ionization were determined through a metabolomics-driven retrospective investigation of forensic casework. Samples were previously screened using liquid chromatography coupled with high-resolution mass spectrometry with quantification of target analytes performed using liquid chromatography with tandem mass spectrometry. Of the 1,717 whole-blood samples submitted between 2014 and 2019, 48 were positive for salicylic acid (1.1-1,400 mg/kg) and 78 for ibuprofen (1-46 mg/kg). Based on the retrospective analysis, 19 and 90 targets were identified for salicylic acid and ibuprofen, respectively. For targets of salicylic acid, the protonated adduct of salicyluric acid ([M + H] , m/z 196.0605) was present in 89.6% (n = 32) of the salicylic acid positive cases, while the [M + HCOOH + CH CN + Ca - H] adduct (m/z 264.0179) of salicylic acid was present in all positive samples with concentrations above 66 mg/kg salicylic acid. Similarly, the [M + 2Na - H] adduct (m/z 251.1018) of ibuprofen was present in 98.7% (n = 77) of positive cases and was present in all samples with concentrations above 3 mg/kg ibuprofen.

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Source
http://dx.doi.org/10.1002/dta.3215DOI Listing

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