Non-Targeted PFAS Dataset from Urine of AFFF fed Mice

Posted: September 21, 2023

Description

After developing new PFAS transformation libraries (FluoroMatch v3 and later) using enzymatically treated standards (mice liver enzymes) FluoroMatch was applied to mouse urine from mice dosed with aqueous fire fighting foam (AFFF). This dataset was acquired on an Agilent 6545 quadrupole time-of-flight (QTOF) using data-dependent analysis for MS/MS acquisition. It goes alongside the publication "LC-MS/MS characterization and automated data analysis of biological transformation products of per- and polyfluoroalkyl substances (PFAS)" by Sheng et al. (manuscript in preparation as of dataset submission).

Notes

  1. The dataset is filtered by those PFAS which are "validated"; in the case of scores with A's the annotation is very likely correct, for all other scores "validated" means that it is likely a PFAS although the annotation may be incorrect or is unknown. To see all features unselect "1" from the "Validated" drop-down on top. Note without any filters the software will be very laggy so please have other filters such as score selected.
  2. MS/MS spectra does not show up for all features (working on this issue), but annotated fragments observed can be seen in the table, any score of A is highly confident with a high quality MS/MS spectra. The data itself can be examined for validation and discovery of unknowns (see below).
  3. The raw data can be accessed with ftp protocols (such as using FileZilla) [Please wait for manuscript to be published for data availability].

Acknowledgements

Sample preparation: Sheng Liu, Krystal Godri Pollitt’s lab; David Dukes, Carrie A McDonough lab

Data acquisition: Sheng Liu, Krystal Godri Pollitt’s lab; David Dukes, Carrie A McDonough lab

Others: Sheng Liu, David Dukes, Jeremy P. Koelmel, Paul Stelben, Jasen Finch, Joseph Okeme, Charles Lowe, Antony Williams, David Godri, Joseph Okeme, Emma Rennie, Carrie A Mcdonough, Krystal J Godri Pollitt

Instrument: Agilent 6545

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