Untargeted metabolomics by high resolution mass spectrometry coupled to normal and reversed phase liquid chromatography as a tool to study the in vitro biotransformation of new psychoactive substances

Scientific Reports
Sascha K ManierMarkus R Meyer

Abstract

In 2016, several synthetic cathinones were seized by the State Bureau of Criminal Investigation Bavaria in Germany. Due to their previous appearances in other countries their metabolism was already investigated in human urine as well as different in vitro models. These investigations were conducted using ordinary metabolism studies for drugs of abuse by using general knowledge about drug metabolism and visual comparison of mass spectra. The present study aimed to use untargeted metabolomics to support and improve those methods that highly depend on the investigators experience. Incubations were conducted using pooled human liver microsomes (pHLM) and the two cathinones 1-phenyl-2-(1-pyrrolidinyl)-1-butanone and 1-phenyl-2-(1-pyrrolidinyl)-1-heptanone. Samples were analyzed by LC-HRMS/MS using a metabolomics workflow consisting of a reversed phase or normal phase separation followed by electrospray ionization and full scan in positive or negative mode. LC-MS data was afterwards statistically evaluated using principal component analysis, t-distributed stochastic neighborhood embedding, and hierarchical clustering. Significant features were then identified using MS/MS. The workflow revealed 24 significant features after 1-phenyl-2...Continue Reading

References

Jul 24, 2001·Current Drug Metabolism·S Vickers, S L Polsky
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Jan 5, 2007·Nucleic Acids Research·David S WishartLori Querengesser
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Feb 12, 2017·Methods in Molecular Biology·Ravali Adusumilli, Parag Mallick

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Citations

Mar 4, 2020·Metabolomics : Official Journal of the Metabolomic Society·Sascha K Manier, Markus R Meyer
Apr 20, 2020·Metabolomics : Official Journal of the Metabolomic Society·Jeanaflor Crystal T ConcepcionMelissa A Fitzgerald
Nov 29, 2020·Analytical and Bioanalytical Chemistry·Hans H Maurer
Mar 13, 2021·Frontiers in Bioengineering and Biotechnology·Bashar Amer, Edward E K Baidoo
Apr 19, 2021·Briefings in Bioinformatics·Jianbo FuFeng Zhu
Jul 7, 2021·Expert Review of Proteomics·Nimisha GuptaSaima Wajid
Aug 28, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Eleonora AmanteAlberto Salomone

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Methods Mentioned

BETA
PCA
deamination

Software Mentioned

CAMERA
R package CAMERA
Proteo Wizard
TF Xcalibur
XCMS
R
pHLM

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