LC–MS screening techniques for wastewater analysis and analytical data handling strategies: Sartans and their transformation products as an example

Letzel, Thomas; Bayer, A.; Schulz, W.; Heermann, Alexandra; Lücke, Thomas; Greco, Giorgia; Grosse, Sylvia; Schüssler, Walter; Sengl, Manfred; Letzel, Marion

doi:10.1016/j.chemosphere.2015.06.083

Cited by 65 publications

(52 citation statements)

References 32 publications

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“…Although the decrease of valsartan came along with an increase of valsartan acid, formation of valsartan acid cannot be solely attributed to transformation of valsartan. It is suggested that degradation of other compounds such as irbesartan, which was not analyzed, might have contributed to valsartan acid formation [55]. In the second infiltration step, valsartan acid is efficiently attenuated in all systems with aeration (SMART air: 95%, SMART O2/O3: >99%), whereas it remained constant in the anoxic reference system (Figure 7b).…”

Section: Formation and Fate Of The Transformation Product Valsartan Acidmentioning

confidence: 94%

“…Valsartan acid is a known transformation product from biodegradation of different sartanes such as valsartan, irbesartan, candesartan, and olmesartan [55]. In Figure 7a, changes of molar concentrations of valsartan, olmesartan, candesartan, and valsartan acid in the first filtration step are illustrated.…”

Section: Formation and Fate Of The Transformation Product Valsartan Acidmentioning

confidence: 99%

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Advancing Sequential Managed Aquifer Recharge Technology (SMART) Using Different Intermediate Oxidation Processes

Hellauer

Mergel

Ruhl

et al. 2017

Water

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Abstract:Managed aquifer recharge (MAR) systems are an efficient barrier for many contaminants. The biotransformation of trace organic chemicals (TOrCs) strongly depends on the redox conditions as well as on the dissolved organic carbon availability. Oxic and oligotrophic conditions are favored for enhanced TOrCs removal which is obtained by combining two filtration systems with an intermediate aeration step. In this study, four parallel laboratory-scale soil column experiments using different intermittent aeration techniques were selected to further optimize TOrCs transformation during MAR: no aeration, aeration with air, pure oxygen and ozone. Rapid oxygen consumption, nitrate reduction and dissolution of manganese confirmed anoxic conditions within the first filtration step, mimicking traditional bank filtration. Aeration with air led to suboxic conditions, whereas oxidation by pure oxygen and ozone led to fully oxic conditions throughout the second system. The sequential system resulted in an equal or better transformation of most TOrCs compared to the single step bank filtration system. Despite the fast oxygen consumption, acesulfame, iopromide, iomeprol and valsartan were degraded within the first infiltration step. The compounds benzotriazole, diclofenac, 4-Formylaminoantipyrine, gabapentin, metoprolol, valsartan acid and venlafaxine revealed a significantly enhanced removal in the systems with intermittent oxidation compared to the conventional treatment without aeration. Further improvement of benzotriazole and gabapentin removal by using pure oxygen confirmed potential oxygen limitation in the second column after aeration with air. Ozonation resulted in an enhanced removal of persistent compounds (i.e., carbamazepine, candesartan, olmesartan) and further increased the attenuation of gabapentin, methylbenzotriazole, benzotriazole, and venlafaxine. Diatrizoic acid revealed little degradation in an ozone-MAR hybrid system.

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Section: Formation and Fate Of The Transformation Product Valsartan Acidmentioning

confidence: 94%

Section: Formation and Fate Of The Transformation Product Valsartan Acidmentioning

confidence: 99%

Advancing Sequential Managed Aquifer Recharge Technology (SMART) Using Different Intermediate Oxidation Processes

Hellauer

Mergel

Ruhl

et al. 2017

Water

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“…1) falls into the "hidden target" area of non-target screening, hypothesized by Letzel et al (2015), wherein non-target techniques (i.e. peak picking) are originally applied, but a database (i.e.…”

Section: General Workflowmentioning

confidence: 99%

“…Consequently, subsequent steps must then be made to reduce the number of peaks to a more manageable number, including molecular formula derivation, isotopic pattern, mass defect analysis and retention time prediction (Gago-Ferrero et al, 2015;Helbling et al, 2010;Kind and Fiehn, 2007). Further confidence in the "potential positives" remaining can be gained through the use of fragmentation in a subsequent MS/MS injection and comparison with in silico fragmentation and/or mass spectral libraries Gerlich and Neumann, 2013;Herrera-Lopez et al, 2014;Hug et al, 2014;Little et al, 2012), with the latter referred to as "hidden targets" (Letzel et al, 2015). In these situations, it is of prime importance and for ease of the analyst to have software capable of fulfilling most (if not all) of these steps automatically.…”

Section: Introductionmentioning

confidence: 99%

Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

Bade

Causanilles

Emke

et al. 2016

Science of The Total Environment

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“…[16] This allows for narrowing possible candidates to a certain molecular formula. [18] A crucial step in any screening is peak selection, which can be achieved using a software algorithm. [13,17] This identification approach is limited to identification of compounds present on the structure candidate list, and therefore referred to as 'hidden targets' or known unknowns.…”

Section: Introductionmentioning

confidence: 99%

Targeted and non‐targeted drug screening in whole blood by UHPLC‐TOF‐MS with data‐independent acquisition

Mollerup

Dalsgaard

Mardal

et al. 2016

Drug Testing and Analysis

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High-resolution mass spectrometry (HRMS) is widely used for the drug screening of biological samples in clinical and forensic laboratories. With the continuous addition of new psychoactive substances (NPS), keeping such methods updated is challenging. HRMS allows for combined targeted and non-targeted screening. First, peaks are identified by software algorithms, and identifications are based on reference standard data. Attempts are made to identify the remaining unknown peaks with in silico and literature data. However, several thousand peaks remain where most are unidentifiable or uninteresting in drug screening. The aims of the study were to apply a combined targeted and non-targeted screening approach to authentic driving-under-the-influence-of-drugs (DUID) samples (n = 44) and further validate the approach using whole-blood samples spiked with 11 low-dose synthetic benzodiazepine analogues (SBAs). Analytical data were acquired using ultra-high-performance liquid chromatography coupled with a time-of-flight mass spectrometer (UHPLC-TOF-MS) with data-independent acquisition (DIA). We present a combined targeted and non-targeted screening, where peak deconvolution and filtering reduced the number of peaks to inspect by three orders of magnitude, down to four peaks per DUID sample. The screening allowed for tentative identification of metabolites and drugs not included in the initial screening; 3 drugs and 14 metabolites were tentatively identified in the authentic DUID samples. Running targeted-screening true-positive identifications through the filters retained 73% of identifications. In the non-targeted screening, nine of the spiked SBAs were identified in the concentration range of 0.005-0.1 mg/kg, of which three were tentatively identified at concentrations below those reported in the literature. Copyright © 2016 John Wiley & Sons, Ltd.

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LC–MS screening techniques for wastewater analysis and analytical data handling strategies: Sartans and their transformation products as an example

Cited by 65 publications

References 32 publications

Advancing Sequential Managed Aquifer Recharge Technology (SMART) Using Different Intermediate Oxidation Processes

Advancing Sequential Managed Aquifer Recharge Technology (SMART) Using Different Intermediate Oxidation Processes

Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

Targeted and non‐targeted drug screening in whole blood by UHPLC‐TOF‐MS with data‐independent acquisition

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