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Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS

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Abstract

This study describes a comprehensive strategy for detecting and elucidating the chemical structures of expected and unexpected transformation products (TPs) from chemicals found in river water and effluent wastewater samples, using liquid chromatography coupled to electrospray ionization quadrupole-time-of-flight mass spectrometer (LC-ESI-QTOF-MS), with post-acquisition data processing and an automated search using an in-house database. The efficacy of the mass defect filtering (MDF) approach to screen metabolites from common biotransformation pathways was tested, and it was shown to be sufficiently sensitive and applicable for detecting metabolites in environmental samples. Four omeprazole metabolites and two venlafaxine metabolites were identified in river water samples. This paper reports the analytical results obtained during 2 years of monitoring, carried out at eight sampling points along the Henares River (Spain). Multiresidue monitoring, for targeted analysis, includes a group of 122 chemicals, amongst which are pharmaceuticals, personal care products, pesticides and PAHs. For this purpose, two analytical methods were used based on direct injection with a LC-ESI-QTOF-MS system and stir bar sorptive extraction (SBSE) with bi-dimensional gas chromatography coupled with a time-of-flight spectrometer (GCxGC-EI-TOF-MS).

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Abbreviations

4-AAA:

4-Acetylaminoantipyrine

4-FAA:

4-Formylaminoantipyrine

CBZ:

Carbamazepine

CE:

Collision energy

DP:

Declustering potential

GCxGC-EI-TOF-MS:

Bi-dimensional gas chromatography coupled to electron ionization time of flight spectrometer

GSH:

Glutathione conjugation

HPLC:

High-performance liquid chromatography

IDA:

Information-dependent acquisition

IPF:

Isotope pattern filtering

IS:

Internal standards

LC-ESI-QTOF-MS:

Liquid chromatography coupled to electrospray ionization-hybrid quadrupole time of flight mass spectrometry

LC-MS:

Liquid chromatography-mass spectrometry

LOD:

Detection limit

LOQ:

Quantitation limit

LRTD:

Loratadine

MDF:

Mass defect filter

NDV:

N-desmethylvenlafaxine

NL:

Neutral loss

ODV:

O-desmethylvenlafaxine

OM:

Omeprazole

PAHs:

Polycyclic aromatic hydrocarbons

PDMS:

Polydimethylsiloxane

PI:

Product ion

PPCPs:

Pharmaceuticals and personal care products

PRPL:

Propanolol

PTV:

Programmed temperature vaporisation

QTOF:

Quadrupole time of flight mass spectrometer

RDB:

Ring and double bond

SBSE:

Stir bar sorptive extraction

SQF:

Spectrum quality filter

TBL:

Terbutaline

TDU:

Thermal desorption unit

TIC:

Total ion chromatogram

TPs:

Transformation products

VLF:

Venlafaxine

WFD:

Water Framework Directive

WWTP:

Wastewater treatment plant

XIC:

Extracted ion chromatogram

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Acknowledgments

The authors acknowledge the Spanish Ministry of Science and Innovation (Project CTM2011-27657).

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Authors and Affiliations

  1. European Union Reference Laboratory for Pesticide Residues in Fruits and Vegetables, University of Almeria, Agrifood Campus of International Excellence (ceiA3), 04120, Almería, Spain

    S. Herrera López & A. R. Fernández-Alba

  2. Research and Innovation Center, Department of Food Quality and Nutrition, Fondazione Edmund Mach, Via E. Mach 1, San Michele all’Adige, Italy

    M. M. Ulaszewska

  3. National Institute for Agricultural and Food Research and Technology (INIA), 28040, Madrid, Spain

    M. D. Hernando

  4. Laboratory of Hydrosciences Montpellier UMR 5569, Department of Environmental Sciences and Public Health, University of Montpellier I, 34000, Montpellier, France

    M. J. Martínez Bueno

  5. National Research Centre for Environmental Toxicology, ENTOX 39 Kessels Road, Coopers Plains, Queensland, 4108, Australia

    M. J. Gómez

  6. IMDEA-Water (Madrid Institute for Advanced Studies—Water), Punto Net, Edificio ZYE 2°, Parque Científico Tecnológico, 28805, Alcalá de Henares, Madrid, Spain

    A. R. Fernández-Alba

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  1. S. Herrera López
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  2. M. M. Ulaszewska
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  3. M. D. Hernando
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  4. M. J. Martínez Bueno
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  5. M. J. Gómez
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  6. A. R. Fernández-Alba
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Correspondence to A. R. Fernández-Alba.

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López, S.H., Ulaszewska, M.M., Hernando, M.D. et al. Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS. Environ Sci Pollut Res 21, 12583–12604 (2014). https://doi.org/10.1007/s11356-014-3187-y

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