[en] Due to the potential health risks related to chemical exposure, rapidly assessing xenobiotic molecules in the environment and those already in the body is imperative. Targeted analytical methods coupling either gas or liquid chromatography with mass spectrometry (GC-MS or LC-MS) are commonly utilized in current exposure assessments. While these methods are accepted as the gold standard for exposure analyses, they often require multiple sample preparation steps and analysis times > 30 min. These limitations have resulted in an evolving interest in using ion mobility spectrometry and MS (IMS-MS), either with or without chromatography, to improve throughput and annotation confidence. To increase IMS-MS information availability for exposure studies, here we utilized drift tube IMS-MS to evaluate 4685 xenobiotic chemical standards from the Environmental Protection Agency Toxicity Forecaster (ToxCast) programme, including pesticides, industrial chemicals, pharmaceuticals, consumer products, and per- and polyfluoroalkyl substances. Collision cross section (CCS) and m/z values were detected for 2144 unique chemicals with high confidence and reproducibility (≤1% error intra-laboratory and ≤2% inter-laboratory), resulting in values for 4004 [M + H]+, [M+Na]+, [M-H]- and [M]•+ ion types. This multidimensional database therefore supports suspect screening for a wider range of environmental contaminants, faster exposure response times, and assessments of xenobiotic-disease connections.
Disciplines :
Chemistry
Author, co-author :
Teri, Devin; Department of Veterinary Physiology and Pharmacology, Texas A&M University, College Station, TX, USA
Aly, Noor A; Department of Veterinary Physiology and Pharmacology, Texas A&M University, College Station, TX, USA
Dodds, James N ; Department of Chemistry, University of North Carolina, Chapel Hill, NC, USA
Zhang, Jian; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA
Thiessen, Paul A ; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA
Bolton, Evan E; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD, USA
Joseph, Kara M; Department of Chemistry, University of North Carolina, Chapel Hill, NC, USA
Williams, Antony J ; Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA
U.S. Department of Health & Human Services | NIH | National Institute of Environmental Health Sciences U.S. Environmental Protection Agency
Funding text :
This work was funded by grants from the National Institute of Environmental Health Sciences (P42 ES027704\u00A0and T32 ES026568) and a cooperative agreement with the Environmental Protection Agency (STAR RD 84003201). Opinions expressed in this manuscript are those of the authors and not their employers or funding agencies. The funding agencies did not review the content of this manuscript, and the funding does not constitute endorsement of any products or services mentioned herein. ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006. JZ, PAT, and EEB were supported by the National Center for Biotechnology Information of the National Library of Medicine (NLM), National Institutes of Health.This work was funded by grants from the National Institute of Environmental Health Sciences (P42 ES027704 and T32 ES026568) and a cooperative agreement with the Environmental Protection Agency (STAR RD 84003201). Opinions expressed in this manuscript are those of the authors and not their employers or funding agencies. The funding agencies did not review the content of this manuscript, and the funding does not constitute endorsement of any products or services mentioned herein. ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006. JZ, PAT, and EEB were supported by the National Center for Biotechnology Information of the National Library of Medicine (NLM), National Institutes of Health.
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