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GNPS MCOH_GC-Orbitrap_HRMS_EI_NPOC_Dataset

ABSTRACT: Nontarget analysis by GC-HRMS (Q Exactive GC Orbitrap) of PM2.5 air samples from Maldives. Dataset: Non-polar organic compounds (NPOC) - analyzed by GC-EI mode

INSTRUMENT(S): Q Exactive

ORGANISM(S): Air Samples (pm2.5)

SUBMITTER: Jonathan W. Martin

PROVIDER: MSV000087683 | GNPS | Tue Jun 22 07:24:00 BST 2021

REPOSITORIES: GNPS

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Project description:This is the GC Orbitrap data accompanying the FluoroMatch GC Library manuscript. References and software are available here: https://innovativeomics.com/software/fluoromatch-gc-modular-pfas-annotation/ Despite thousands of documented PFAS, approaches to characterize volatile and semi-volatile PFAS are limited. To address this gap, we developed a non-targeted gas chromatography high-resolution mass spectrometry (GC-HRMS) workflow to extend coverage of volatile and semi-volatile PFAS. This workflow includes new FlouroMatch GC mass spectral libraries (>1900 EI and PCI predicted and experimental spectra) and characterization of thousands of PFAS specific EI fragments for fragment screening. Liquid chromatography (LC) and GC-HRMS approaches were highly complementary, with GC-HRMS revealing diverse PFAS profiles in 8 different environmental and biological matrices distinct from PFAS detected in LC approaches. For example, we detected a previously unreported PFAS, 2-(perfluorohexyl)ethanethiol in multiple firefighting foam (AFFF) formulations and a novel feature tentatively annotated as N-methyl-N-(2-hydroxyethyl) perfluorooctanesulfonamide (MeFOSE alcohol) that was consistently detected in various matrices related to point and non-point PFAS exposures including dried blood spots, leachate, industrial effluent, and settled dust collected from homes, which were not detected in corresponding LC approaches. Personal exposure to volatile and semi-volatile PFAS was found to vary significantly across individuals. In a cohort of 48 children in Connecticut wearing wristband passive samplers, GC-HRMS fragment screening revealed that 46% of 40 unique airborne PFAS detected only occurred in a single child, and 58% of 47 unique PFAS detected in settled dust collected from 11 households were only detected in a single home. Findings highlight the importance of personal monitoring using a combination of non-targeted GC and LC-HRMS approaches to comprehensively characterize PFAS exposures. The novel methods that we have established will allow the health burden PFAS to be rigorously evaluated, ultimately informing regulatory policies and public health interventions.

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GNPS MCOH_GC-Orbitrap_HRMS_EI_NPOC_Dataset

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