2024
Expanding PFAS Identification with Transformation Product Libraries: Nontargeted Analysis Reveals Biotransformation Products in Mice
Liu S, Dukes D, Koelmel J, Stelben P, Finch J, Okeme J, Lowe C, Williams A, Godri D, Rennie E, Parry E, McDonough C, Pollitt K. Expanding PFAS Identification with Transformation Product Libraries: Nontargeted Analysis Reveals Biotransformation Products in Mice. Environmental Science And Technology 2024, 59: 119-131. PMID: 39704186, DOI: 10.1021/acs.est.4c07750.Peer-Reviewed Original ResearchConceptsMass spectral libraryTransformation productsLiquid chromatography-high resolution mass spectrometryProduct libraryPolyfluoroalkyl substancesBiological transformation productsSpectral libraryFragmentation rulesBehavior of PFASPotential transformation productsMass spectrometryToxicity predictionChemical subclassesReaction productsLiver S9 fractionBiotransformation productsEnzymatic reactionsMutagenic toxicityReactionMouse liver S9 fractionBiological systemsS9 fractionDealkylationChemicalSpectrometry
2021
Optimization of a liquid chromatography-ion mobility-high resolution mass spectrometry platform for untargeted lipidomics and application to HepaRG cell extracts
da Silva KM, Iturrospe E, Heyrman J, Koelmel JP, Cuykx M, Vanhaecke T, Covaci A, van Nuijs ALN. Optimization of a liquid chromatography-ion mobility-high resolution mass spectrometry platform for untargeted lipidomics and application to HepaRG cell extracts. Talanta 2021, 235: 122808. PMID: 34517665, DOI: 10.1016/j.talanta.2021.122808.Peer-Reviewed Original ResearchConceptsDrift tube ion mobility spectrometryLiquid chromatography-high resolution mass spectrometryBiological samplesResolution mass spectrometry platformCollision cross section valuesReliable structural elucidationReversed-phase liquid chromatography columnsIon mobility spectrometryResolution mass spectrometryLiquid chromatography columnBox-Behnken designMass spectrometry platformMobility spectrometryThousands of lipidsStructural elucidationIon mobilityMass spectrometerLC methodologyLipid annotationsMost biological samplesTimes of ionsMass spectrometryPeak capacityChromatography columnRetention factors
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