The use of quadrupole-time-of-flight mass spectrometer for the elucidation of diclofenac biotransformation products in wastewater

Kosjek, Tina; Žigon, Dušan; Kralj, Bogdan; Heath, Ester

doi:10.1016/j.chroma.2008.10.111

Cited by 51 publications

(29 citation statements)

References 42 publications

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“…Additionally, S9 fractions from human liver [13,20] or rat liver [21,22] were used. Other in vitro models include microbiological transformation in wastewater [23], hepatocytes [24], or heterologously expressed cytochrome P450 isozymes [17]. In vivo metabolism is mainly investigated in rat specimens such as urine [3-5, 21, 24-28], bile [16,24,25,27], feces [21,24,25,27], and/or plasma [16,21].…”

Section: Searchesmentioning

confidence: 99%

Current applications of high-resolution mass spectrometry in drug metabolism studies

Meyer

Maurer

2012

Anal Bioanal Chem

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This paper reviews high-resolution mass spectrometry (HRMS) approaches published in 2007-2011 for the elucidation of drug metabolism with a focus on new therapeutics, new drugs of abuse, and doping agents using time-of-flight, single-stage Orbitrap, ion trap Orbitrap, and other Fourier transform MS-based techniques. The present review provides an overview of metabolite-generating systems and assays used, sample preparation techniques, ionization and fragmentation techniques, as well as data mining strategies and software tools which were used in the reviewed papers. Furthermore, HRMS-specific topics such as demand for a certain resolution or a specific mass accuracy are discussed in detail and corresponding recommendations are given. Finally, the advantages and limitations of these methods are discussed.

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Section: Searchesmentioning

confidence: 99%

Current applications of high-resolution mass spectrometry in drug metabolism studies

Meyer

Maurer

2012

Anal Bioanal Chem

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“…In some cases, HRMS alone is Scientific Article 1 insufficient to identify the exact position of transformation, to differentiate isomers, or to provide the precise structure of TPs. Thus, LC-HRMS can be combined with other techniques, such as nuclear magnetic resonance (NMR), or hydrogen/deuterium-exchange (H/D-exchange) for the final characterization of TP candidates of PIDs [87]. Although these techniques have little applicability in the environmental field, as they require high concentrations of analyte for measurement, they might be useful in laboratory experiments, where higher concentrations can be used.…”

Section: Degradation/transformation Under Laboratory-controlled Condimentioning

confidence: 99%

“…PIDs can be degraded in natural environments or in WWTPs by both abiotic (advanced oxidation, photolysis and hydrolysis) or biotic (biodegradation) processes [87]. Different degradation/transformation experiments have been performed under laboratory-controlled conditions, trying to simulate the probable processes occurring in the aquatic environment and/or in WWTPs.…”

Section: Degradation/transformation Under Laboratory-controlled Condimentioning

confidence: 99%

“…UHPLC-QTOF-MS has been used for screening and structural elucidation of biodegradation products, previously generated in small-scale laboratory batch reactors, of β-blocker atenolol and hypoglycemic agent glibenclamide [107], antimicrobial trimethoprim [89] and analgesic diclofenac [87]. In some cases, QTOF-MS has been combined with multiple-stage fragmentation studies and H/D-exchange experiments using IT-MS for final elucidation [89] or with HPLC-QqLIT-MS for confirmation of bio-TPs in wastewater samples [107].…”

Section: Biodegradation Experimentsmentioning

confidence: 99%

“…For diclofenac, pre-processing based on isotopic cluster analysis was performed, since the parent compound contained two chlorine atoms in its chemical structure. In this way, the number of resulting peaks could be reduced to only those attributed to chlorinated diclofenac bio-TPs [87].…”

Section: Biodegradation Experimentsmentioning

confidence: 99%

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Advanced analytical tools for the investigation of licit and illicit drug residues in water

Bade¹

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The University of Queensland, Australia). It is divided into three sections and consists of six scientific articles and one review article (Scientific For my family Article 1).The first section consists of three research articles and deals with the use of high resolution mass spectrometry (HRMS) in the screening and occurrence of PIDs in environmental waters of three countries: Colombia, Italy and Spain. The use of different HRMS instruments (QTOF and LTQOrbitrap) combined with in-house and online databases of up to thousands of compounds enabled numerous compounds to be detected and identified. A continuously-updated in-house database of more than 1000 PIDs and metabolites was made incorporating their exact mass, and also adduct formation, fragment ions and retention time when a standard was available. This entire database was used for the first work, investigating influent and effluent WW as well as SW samples from Bogotá, Colombia, leading to the identification of 40 compounds across all samples (Scientific Article 2). A subset of approximately 100 of the most commonly identified compounds was used in the next work, looking at the use of two HRMS instruments (QTOF and Orbitrap) in the suspect screening of WW and SW samples from Italy and Spain, with up to 28 compounds at least detected (Scientific Article 3). Finally, a non-target screening approach was made using two advanced deconvolution software and incorporating two databases: one of 250 PIDs and the ChemSpider database, with more than 20 compounds being tentatively identified (Scientific Article 4).The second section consists of two research articles and covers the development and utilisation of two retention time prediction approaches in the identification of PIDs in waste and environmental water samples. Initially, a very simple approach was made, using only logKow and a combined in-house and Waters database of 595 reference standards. This led to a prediction accuracy of approximately 70-80% within a retention time window of ±2 minutes. A comparison was made to see whether reducing the mass extraction window incrementally from 50mDa to 5mDa would result in more peaks being removed than the prediction method.Summary ii It was found that even at the narrowest window investigated, this prediction method resulted in almost one quarter of all chromatographic peaks able to be removed as false positives (Scientific Article 5).While this simple approach showed itself quite useful, a more precise method was hoped to aid in the identification of transformation products for which no reference standards are available. Artificial neural networks were thus investigated and found to be much more precise, with up to 95% of all compounds being within a ±2 minute window, leading to the tentative identification of ten metabolites and transformation products and several other compounds for which standards were unavailable (Scientific Article 6).Finally, the third section consists of one research article on the quantitative analysis of new psychoactive substances (NPS) u...

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Time‐of‐Flight and Quadrupole Time‐of‐Flight Mass Spectrometry for Identifying Unknown Contaminants and Degradation Products in the Environment

Hernández

Sancho

Ibáñez

et al. 2011

Encyclopedia of Analytical Chemistry

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Modern analytical methodologies to face with large number of organic contaminants with quite different physicochemical characteristics are required in environmental analysis, where an increasing number of potentially hazardous compounds may be present in samples. Conventional target analysis does not provide a complete overview of the organic pollution pattern, even when focused on priority pollutants, and the need arises for developing analytical methodology able to detecting and identifying as many contaminants as possible in a sample. Wide‐scope target screening (i.e. searching for thousands of contaminants) is one of the most attractive approaches in this field, but searching for nontarget (unknown) compounds is also required as a complementary tool. A true nontarget approach does not use any previous information on the compounds to be searched; it involves at a first‐stage automated peak detection and MS spectra deconvolution of the component detected. Nontarget environmental analysis in many cases pursues the searching of degradation products, as the knowledge on their presence and effects in the environment is still limited. TOF MS is an efficient technique to perform both challenging tasks. It provides full‐spectrum acquisition data at accurate mass, which are highly useful for identification and elucidation purposes. TOF MS can be coupled to both LC and GC, widening the coverage of compounds to be investigated. In addition, as full‐spectrum accurate‐mass data remain available after sample injection, a retrospective analysis to investigate the presence of other compounds without the need of new analysis is feasible. This chapter deals with the application of GC TOF MS and LC (Q)TOF MS for screening and identification/elucidation of organic contaminants and degradation products in environmental samples, mainly in water. Illustrative examples are shown from wide‐scope target screening to nontarget analysis.

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The use of quadrupole-time-of-flight mass spectrometer for the elucidation of diclofenac biotransformation products in wastewater

Cited by 51 publications

References 42 publications

Current applications of high-resolution mass spectrometry in drug metabolism studies

Current applications of high-resolution mass spectrometry in drug metabolism studies

Advanced analytical tools for the investigation of licit and illicit drug residues in water

Time‐of‐Flight and Quadrupole Time‐of‐Flight Mass Spectrometry for Identifying Unknown Contaminants and Degradation Products in the Environment

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