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A Novel Screening Method for Anthropogenic Sewage Pollutants in Waste Water, Ground Water and Drinking Water Samples by LC–HRAM Analysis
Conclusion
The presented data was based on Q Exactive Full Scan MS in combination with
ddMS2 experiments for targeted screening purposes only. For unknown screening
tasks it is recommended to generate Full Scan MS + All Ion Fragmentation MS2 data.
This gives access to fragment information over the full chromatographic time scale.
Because, ddMS2 experiments are strictly based on preset RT windows and precursor
masses which have to be investigated and uploaded to inclusion list in advance. Q
Exactive inclusion list files can be generated from a compound data base file by a
single mouse click.
ExactFinder software coupled with the Q Exactive provided easy access to full
quantitative, confirmation and screening data in one package including retrospective
data analysis. New features like isotopic pattern multi view and improved spectral
library comparison algorithm supports quicker investigation and extraction of
information of interest.
By using SIEVE, we could generate location surveys for further monitoring
investigation and mass balance calculations in ExactFinder. Exported data is fully
compatible.
ChemSpider is a registered US trademark of ChemZoo Inc., Wake Forest North Carolina, and is a Service
currently provided by the Royal Society of Chemistry. CTC is a trademark of CTC Analytics, Zwingen,
Switzerland. All other trademarks are the property of Thermo Fisher Scientific Inc. and its subsidiaries.
This information is not intended to encourage use of these products in any manners that might infringe the
intellectual property rights of others.
Acknowledgements
The authors wish to thank to AHW Waste Water Treatment Plant, Heidelberg,
Germany, for providing samples for this study.
Match with ExactFinder
N
N
2
H O
N
2
H
N
O
FIGURE 8. Cleaner Spectra through ddMS2 experiments on Q Exactive MS
about present concentration levels of
rom the hospital, WWTP, downstream
ater samples concentrations of 54
MS experiment data. The calibration
by comparison to the Spectral Library.
FIGURE 7. Spectral Library Confirmation with ExactFinder
he Full Scan MS experiment
In Figure 8, the ddMS2 spectra is shown compared to an All Ion Fragmentation MS2
spectra. Both scans was generated from the same sample vial. Where the quadrupole
filters the precursor ion before fragmentation, it delivers cleaner spectra for specific
confirmation against spectral libraries. Suspected or targeted screening tasks can be
applied based on this.
of Carbamazepine is shown as
ualization mode was used as an
retention time checked against