Identification strategy for unknown pollutants using high-resolution mass spectrometry: Androgen-disrupting compounds identified through effect-directed analysis

The aim of this study was to develop and employ a de novo identification strategy to handle the immense amount of data produced by non-target LC-accurate mass analysis. The identification strategy is based on the implementation of SIEVE, an automated software for label-free comparative analyses to determine a change of expression between control and sample. The software has been adopted for protein and peptide analysis in 2-grouped controlled studies and this is to our knowledge the first time the software has been applied to the field of identifying unknown pollutants in the environment. The effect-directed analysis approach together with the de novo identification strategy was used to identify androgen disrupting compounds in sediment from a European river basin. Earlier, GC/MS results of this sediment were presented and here we complement that study with the identification results after LTQ-Orbitrap analysis. Our comprehensive strategy led to the successful identification of eight androgen disrupting compounds belonging to very diverse compound classes: an oxygenated polyaromatic hydrocarbon, organophosphates, musks and steroids. None of these compounds are currently represented on the priority pollutants list that is used as monitoring guidance in the EU Water Framework Directive. This is one of the first studies in the field of environmental analysis dealing with the difficult task of handling the large amount of data produced from non-target analysis. The combination of bioassay activity assessment, accurate mass measurement, and the identification and confirmation strategy is a promising approach for future identification of environmental key toxicants.

WEISS Jana;  SIMON Eszter;  STROOMBERG Gerard J;  DE BOER Ronald;  DE BOER Jacob;  VAN DER LINDEN Sander;  LEONARDS Pim Eg;  LAMOREE Marja; 

2011-06-14

SPRINGER HEIDELBERG

JRC61141

1618-2642,   

https://publications.jrc.ec.europa.eu/repository/handle/JRC61141,   

10.1007/s00216-011-4939-x,