Mass Spectrometry Strategies in the Assignment of Molecular Structure: Breaking Chemical Bonds before Bringing the Pieces of the Puzzle Together

Niessen, W.M.A.; Honing, Maarten

doi:10.1002/9783527664610.ch4

Cited by 5 publications

(2 citation statements)

References 98 publications

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“…As the next step, MS/MS and MS 3 spectra were inspected. Observed m/z values and differences were compared with expectancy values of fragments created from the plausible structures according to the standard fragmentation rules (Niessen 2011 ; Niessen and Honing 2015 ; Schymanski et al 2015 ). Best matches with respect to fragmentation pathway and m/z values were considered structurally confirmed.…”

Section: Methodsmentioning

confidence: 99%

Comparison of photoinduced and electrochemically induced degradation of venlafaxine

Voigt,

Dluziak,

Wellen

et al. 2024

Environ Sci Pollut Res

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The European Union requires environmental monitoring of the antidepressant drug venlafaxine. Advanced oxidation processes provide a remedy against the spread of micropollutants. In this study, the photoinduced and electrochemical decompositions of venlafaxine were investigated in terms of mechanism and efficacy using high-performance liquid chromatography coupled to high-resolution multifragmentation mass spectrometry. Kinetic analysis, structure elucidation, matrix variation, and radical scavenging indicated the dominance of a hydroxyl-mediated indirect mechanism during photodegradation and hydroxyl and direct electrochemical oxidation for electrochemical degradation. Oxidants, sulfate, and chloride ions acted as accelerants, which reduced venlafaxine half-lives from 62 to 25 min. Humic acid decelerated degradation during ultra-violet irradiation up to 50%, but accelerated during electrochemical oxidation up to 56%. In silico quantitative structure activity relationship analysis predicted decreased environmental hazard after advanced oxidation process treatment. In general, photoirradiation proved more efficient due to faster decomposition and slightly less toxic transformation products. Yet, matrix effects would have to be carefully evaluated when potential applications as a fourth purification stage were to be considered.

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Section: Methodsmentioning

confidence: 99%

Comparison of photoinduced and electrochemically induced degradation of venlafaxine

Voigt,

Dluziak,

Wellen

et al. 2024

Environ Sci Pollut Res

View full text Add to dashboard Cite

show abstract

“…As the next step, MS/MS and MS 3 spectra were inspected. Observed m/z values and differences were compared with expectancy values of fragments created from the plausible structures according to the standard fragmentation rules (Niessen 2011;Niessen and Honing 2015;Schymanski et al 2015). Best matches with respect to fragmentation pathway and m/z values were considered structurally confirmed.…”

Section: Hplc-hrms Analysismentioning

confidence: 99%

Photoinduced and electrochemical induced degradation of the 4th EU watchlist compound venlafaxine

Voigt,

Dluziak,

Wellen

et al. 2023

Preprint

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The European Union require environmental monitoring of the antidepressant drug venlafaxine. Advanced oxidation processes provide a remedy against spread of micropollutants. In this study, the photoinduced and electrochemical decompositions of venlafaxine were investigated in terms of mechanism and efficacy using high-performance liquid chromatography coupled to high-resolution multifragmentation mass spectrometry. Kinetic analysis, structure elucidation, matrix variation and radical scavenging indicated the dominance of a hydroxyl mediated indirect mechanism during photo-degradation, hydroxyl and direct electrochemical oxidation for electrochemical degradation. Oxidants, sulfate and chloride ions acted as accelerants. Humic acid decelerated degradation during UV irradiation, but accelerated during electrochemical oxidation. In silico QSAR analysis predicted decreased environmental hazard after AOP treatment. In general, photo-irradiation proved more efficient due to faster decomposition and slightly less toxic transformation products. Yet, matrix effects would have to be carefully evaluated when potential applications as a fourth purification stage were to be considered.

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Photoinduced degradation of three azole compounds from 3rd EU watchlist monitored by high-resolution higher-order mass spectrometry – Part I: A mechanistic study

Voigt¹,

Wellen²,

Dluziak³

et al. 2022

Environmental Advances

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Mass Spectrometry Strategies in the Assignment of Molecular Structure: Breaking Chemical Bonds before Bringing the Pieces of the Puzzle Together

Cited by 5 publications

References 98 publications

Comparison of photoinduced and electrochemically induced degradation of venlafaxine

Comparison of photoinduced and electrochemically induced degradation of venlafaxine

Photoinduced and electrochemical induced degradation of the 4th EU watchlist compound venlafaxine

Photoinduced degradation of three azole compounds from 3rd EU watchlist monitored by high-resolution higher-order mass spectrometry – Part I: A mechanistic study

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