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A large scale multi-laboratory suspect screening of pesticide metabolites in human biomonitoring: From tentative annotations to verified occurrences
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Highlights A harmonized multi-laboratory suspect screening for pesticide metabolites was performed on 2,088 urine samples from five countries. A strategy is presented on how to perform screening and confirmation analyses with a high number of suspects. Pesticide metabolites were confirmed by comparing to reference information generated by human liver S9 incubation. 498 tentative annotations for pesticide metabolites were obtained and prioritized; 14 parent pesticides and 71 pesticide metabolites related to a total of 46 parent pesticides could be confirmed.
Abstract Within the Human Biomonitoring for Europe initiative (HBM4EU), a study to determine new biomarkers of exposure to pesticides and to assess exposure patterns was conducted. Human urine samples (N = 2,088) were collected from five European regions in two different seasons. The objective of the study was to identify pesticides and their metabolites in collected urine samples with a harmonized suspect screening approach based on liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS) applied in five laboratories. A combined data processing workflow included comprehensive data reduction, correction of mass error and retention time (RT) drifts, isotopic pattern analysis, adduct and elemental composition annotation, finalized by a mining of the elemental compositions for possible annotations of pesticide metabolites. The obtained tentative annotations (n = 498) were used for acquiring representative data-dependent tandem mass spectra (MS2) and verified by spectral comparison to reference spectra generated from commercially available reference standards or produced through human liver S9 in vitro incubation experiments. 14 parent pesticides and 71 metabolites (including 16 glucuronide and 11 sulfate conjugates) were detected. Collectively these related to 46 unique pesticides. For the remaining tentative annotations either (i) no data-dependent MS2 spectra could be acquired, (ii) the spectral purity was too low for sufficient matching, or (iii) RTs indicated a wrong annotation, leaving potential for more pesticides and/or their metabolites being confirmed in further studies. Thus, the reported results are reflecting only a part of the possible pesticide exposure.
A large scale multi-laboratory suspect screening of pesticide metabolites in human biomonitoring: From tentative annotations to verified occurrences
Graphical abstract Display Omitted
Highlights A harmonized multi-laboratory suspect screening for pesticide metabolites was performed on 2,088 urine samples from five countries. A strategy is presented on how to perform screening and confirmation analyses with a high number of suspects. Pesticide metabolites were confirmed by comparing to reference information generated by human liver S9 incubation. 498 tentative annotations for pesticide metabolites were obtained and prioritized; 14 parent pesticides and 71 pesticide metabolites related to a total of 46 parent pesticides could be confirmed.
Abstract Within the Human Biomonitoring for Europe initiative (HBM4EU), a study to determine new biomarkers of exposure to pesticides and to assess exposure patterns was conducted. Human urine samples (N = 2,088) were collected from five European regions in two different seasons. The objective of the study was to identify pesticides and their metabolites in collected urine samples with a harmonized suspect screening approach based on liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS) applied in five laboratories. A combined data processing workflow included comprehensive data reduction, correction of mass error and retention time (RT) drifts, isotopic pattern analysis, adduct and elemental composition annotation, finalized by a mining of the elemental compositions for possible annotations of pesticide metabolites. The obtained tentative annotations (n = 498) were used for acquiring representative data-dependent tandem mass spectra (MS2) and verified by spectral comparison to reference spectra generated from commercially available reference standards or produced through human liver S9 in vitro incubation experiments. 14 parent pesticides and 71 metabolites (including 16 glucuronide and 11 sulfate conjugates) were detected. Collectively these related to 46 unique pesticides. For the remaining tentative annotations either (i) no data-dependent MS2 spectra could be acquired, (ii) the spectral purity was too low for sufficient matching, or (iii) RTs indicated a wrong annotation, leaving potential for more pesticides and/or their metabolites being confirmed in further studies. Thus, the reported results are reflecting only a part of the possible pesticide exposure.
A large scale multi-laboratory suspect screening of pesticide metabolites in human biomonitoring: From tentative annotations to verified occurrences
Huber, Carolin (author) / Nijssen, Rosalie (author) / Mol, Hans (author) / Philippe Antignac, Jean (author) / Krauss, Martin (author) / Brack, Werner (author) / Wagner, Kevin (author) / Debrauwer, Laurent (author) / Maria Vitale, Chiara (author) / James Price, Elliott (author)
2022-08-02
Article (Journal)
Electronic Resource
English
Human biomonitoring , Exposomics , Pesticides , Suspect screening , Pesticide metabolites , LC-HRMS , HBM4EU , CEC , Chemicals of emerging concern , dd-MS<sup>2</sup> , data-dependent tandem mass spectrometry , ESI+ , positive mode electrospray ionization , ESI , negative mode electrospray ionization , HCD , higher-energy collision-induced dissociation , HBM , human biomonitoring , Human biomonitoring for Europe , SPECIMEn , Survey on PestiCIde Mixtures in Europe , Liquid chromatography coupled to high resolution mass spectrometry , RT , retention time , TIC , total ion current , MS<sup>2</sup> , tandem mass spectrometry , MRM , multiple reaction monitoring , NCE , normalized collision energy