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Title: Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites

Abstract

Polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) are persistent environmental pollutants originating from incomplete combustion of organic materials and synthetic sources. PAHs, PCBs, and PBDEs have all been shown to have a significant effect on human health with correlations to cancer and other diseases. Therefore, measuring the presence of these xenobiotics in the environment and human body is imperative for assessing their health risks. To date, their analyses require both gas chromatography and liquid chromatography separations in conjunction with mass spectrometry measurements for detection of both the parent molecules and their hydroxylated metabolites, making their studies extremely time consuming. Here in this work, we characterized PAHs, PCBs, PBDEs and their hydroxylated metabolites using ion mobility spectrometry coupled with mass spectrometry (IMS-MS) and in combination with different ionization methods including electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI) and atmospheric pressure photoionization (APPI). In conclusion, the collision cross section and m/z trend lines derived from the IMS-MS analyses displayed distinct trends for each molecule type. Additionally, the rapid isomeric and molecular separations possible with IMS-MS showed great promise for quickly distinguishing the parent and metabolized PAH, PCB, and PDBE molecules in complex environmental and biological samples.

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [1];  [1];  [1]; ORCiD logo [1]
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  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Biological Sciences Division
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1437019
Alternate Identifier(s):
OSTI ID: 1703100
Report Number(s):
PNNL-SA-130591
Journal ID: ISSN 0003-2670; PII: S0003267018302824
Grant/Contract Number:  
AC05-76RL01830; AC05-76RL0 1830
Resource Type:
Accepted Manuscript
Journal Name:
Analytica Chimica Acta
Additional Journal Information:
Journal Volume: 1037; Journal ID: ISSN 0003-2670
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 59 BASIC BIOLOGICAL SCIENCES; Ion mobility spectrometry; Collision cross section; Xenobiotics; Polycyclic aromatic hydrocarbons; Polychlorinated biphenyls; Polybrominated diphenyl ethers; Electrospray ionization; Atmospheric pressure chemical ionization; Atmospheric pressure photoionization

Citation Formats

Zheng, Xueyun, Dupuis, Kevin T., Aly, Noor A., Zhou, Yuxuan, Smith, Francesca B., Tang, Keqi, Smith, Richard D., and Baker, Erin S. Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites. United States: N. p., 2018. Web. doi:10.1016/j.aca.2018.02.054.
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Zheng, Xueyun, Dupuis, Kevin T., Aly, Noor A., Zhou, Yuxuan, Smith, Francesca B., Tang, Keqi, Smith, Richard D., & Baker, Erin S. Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites. United States. doi:10.1016/j.aca.2018.02.054.
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Zheng, Xueyun, Dupuis, Kevin T., Aly, Noor A., Zhou, Yuxuan, Smith, Francesca B., Tang, Keqi, Smith, Richard D., and Baker, Erin S. Fri . "Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites". United States. doi:10.1016/j.aca.2018.02.054. https://www.osti.gov/servlets/purl/1437019.
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@article{osti_1437019,
title = {Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites},
author = {Zheng, Xueyun and Dupuis, Kevin T. and Aly, Noor A. and Zhou, Yuxuan and Smith, Francesca B. and Tang, Keqi and Smith, Richard D. and Baker, Erin S.},
abstractNote = {Polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) are persistent environmental pollutants originating from incomplete combustion of organic materials and synthetic sources. PAHs, PCBs, and PBDEs have all been shown to have a significant effect on human health with correlations to cancer and other diseases. Therefore, measuring the presence of these xenobiotics in the environment and human body is imperative for assessing their health risks. To date, their analyses require both gas chromatography and liquid chromatography separations in conjunction with mass spectrometry measurements for detection of both the parent molecules and their hydroxylated metabolites, making their studies extremely time consuming. Here in this work, we characterized PAHs, PCBs, PBDEs and their hydroxylated metabolites using ion mobility spectrometry coupled with mass spectrometry (IMS-MS) and in combination with different ionization methods including electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI) and atmospheric pressure photoionization (APPI). In conclusion, the collision cross section and m/z trend lines derived from the IMS-MS analyses displayed distinct trends for each molecule type. Additionally, the rapid isomeric and molecular separations possible with IMS-MS showed great promise for quickly distinguishing the parent and metabolized PAH, PCB, and PDBE molecules in complex environmental and biological samples.},
doi = {10.1016/j.aca.2018.02.054},
journal = {Analytica Chimica Acta},
number = ,
volume = 1037,
place = {United States},
year = {2018},
month = {3}
}
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Journal Article:
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DOI:  10.1016/j.aca.2018.02.054
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Cited by: 4 works
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Figures / Tables:

Fig. 1 Fig. 1: a) Representative chemical structures of PAHs, PCBs and PDBEs. PAHs consist of fused benzene rings (i.e. naphthalene, anthracene and benzo(a)pyrene) as shown in the top panel, while the different phenyl linkages and nomenclature of PCBs and PBDEs are shown below. For the PCBs and PDBEs, chlorines and brominesmore » are substituted for hydrogens at the 10 possible positions on the two phenyl rings and they are numbered as 2 to 6 on the first ring and 2´ to 6´ on the second. The 2, 2´, 6 and 6´ positions closest to the diphenyl (or diphenyl ether) bond are described as ortho, while para corresponds to the 4 and 4´ positions and meta has the 3, 3´, 5 and 5´ positions. The number and location of chlorines and bromines determine both the physical and biological activities of each molecule. b) A schematic of ion mobility spectrometry separation principle. Briefly, in an IMS separation, the ions travel through a drift cell filled with buffer gas (i.e. N2) under the influence of a weak electric field. The separation depends on the mass, charge and the shape of the ions. For isomers with the same m/z, compact structures will travel faster than more extended structures.« less
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Works referencing / citing this record:

Use of carbon quantum dots and fluorescein isothiocyanate in developing an improved competitive fluoroimmunoassay for detecting polybrominated diphenyl ether
journal, February 2019

Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics
journal, May 2018

Ion Mobility Spectrometry in Food Analysis: Principles, Current Applications and Future Trends
journal, July 2019

  • Hernández-Mesa, Maykel; Ropartz, David; García-Campaña, Ana M.
  • Molecules, Vol. 24, Issue 15
  • DOI: 10.3390/molecules24152706
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