Science Inventory

Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis

Citation:

Pleil, J., A. Wallace, AND J. McCord. Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis. Journal of Breath Research. Institute of Physics Publishing, Bristol, Uk, 13(1):012001, (2018). https://doi.org/10.1088/1752-7163/aae8c3

Impact/Purpose:

Develop concepts for non-targeted analysis for biomonitoring data using high-resolution mass spectrometry

Description:

High-resolution mass spectrometry (HR-MS) is an important tool for performing non-targeted analysis for investigating complex organic mixtures in human or environmental media. This perspective demonstrates HR-MS compound identification strategies using atom counting, isotope ratios, and fragmentation pattern analysis based on 'exact' or 'accurate' mass, which allows analytical distinction among mass fragments with the same integer mass, but with different atomic constituents of the original molecules. Herein, HR-MS technology is shown to narrow down the identity of unknown compounds for specific examples, and ultimately inform future analyses when these compounds reoccur. Although HR-MS is important for all biological media, this is particularly critical for new methods and instrumentation invoking exhaled breath condensate, particles, and aerosols. In contrast to standard breath gas-phase analyses where 1 mass unit (Da) resolution is generally sufficient, the condensed phase breath media are particularly vulnerable to errors in compound identification because the larger organic non-volatile molecules can form identical integer mass fragments from different atomic constituents which then require high-resolution mass analyses to tell them apart.

URLs/Downloads:

https://doi.org/10.1088/1752-7163/aae8c3   Exit

Record Details:

Record Type: DOCUMENT (JOURNAL/PEER REVIEWED JOURNAL)
Product Published Date: 11/15/2018
Record Last Revised: 11/15/2018
OMB Category: Other
Record ID: 343227

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL EXPOSURE RESEARCH LABORATORY

EXPOSURE METHODS & MEASUREMENT DIVISION

INTERNAL EXPOSURE INDICATORS BRANCH