Raw and Processed Data for Annotating DHA Metabolites Interfering with the Quantification of Emerging Perfluoroalkyl Ether Carboxylic Acids

This dataset contains LC-HRMS DDA data supporting the study "Annotating DHA Metabolites Interfering with the Quantification of Emerging Perfluoroalkyl Ether Carboxylic Acids." The files included provide comprehensive raw and processed data for the characterization of an interferent affecting the quantification of perfluoroalkyl ether carboxylic acids.

The dataset is organized into the following folders:

samples_rawdata: LC-HRMS MS² DDA raw data from two selected fish samples where the interferent was studied.

mzmine_msms_results: MS² spectra extracted using MZmine after LC-MS feature detection from these fish samples.

mnw_files: GNPS molecular networks built from the extracted MS² data from fish samples and in vitro PUFA oxidations from NEO-MSMS dataset (DOI:10.5281/zenodo.8345059).

ms3: LC-HRMS MS³ DDA data acquired from an oxidized DHA ester sample treated with V70, following the protocol described by Elloumi et al. (DOI:10.5281/zenodo.8345059).

standards_rawdata: LC-HRMS MS² DDA raw data from the injection of selected Neuroprostane standards from IBMM SLB team and Perfluoro-3,5,7,9-butaoxadecanoic acid (PFO4DA) standard synthesized in this work.

hepoxilin_standards: LC-HRMS DDA data from Hepoxilin A3 and its hydrolyzed form standard injections.