Computer-assisted determination of masses in high-resolution mass spectrometry with selected ion monitoring

Tondeur, Yves; Hass, J. Ronald; Harvan, Donald J.; Albro, Phillip W.

doi:10.1021/ac00267a016

Cited by 6 publications

(1 citation statement)

References 11 publications

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“…22,, 27 Yet, for the past decade, our laboratory has employed MPPSIRD (described in the Experimental section) to routinely measure exact masses and relative abundances of ions using a resolving power of up to 20 000 (10% valley) with acquisition times sufficiently short to delineate chromatographic peaks as analytes elute from a gas chromatograph into a double‐focusing mass spectrometer 8–11,. 13–17 Other groups have developed abbreviated scans over very narrow mass ranges (<1 Da)35,, 36 or used selected ion recording to observe mass peak profiles as analytes eluted 37. These groups documented the presence or absence of interferences and measured exact masses, but did not apply these techniques for determining unique ion compositions.…”

Section: Resultsmentioning

confidence: 99%

Utility of three types of mass spectrometers for determining elemental compositions of ions formed from chromatographically separated compounds

Grange

Genicola

Sovocool

2002

Rapid Comm Mass Spectrometry

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Concentration factors of 1000 and more reveal dozens of compounds in extracts of water supplies. Library mass spectra for most of these compounds are not available, and alternative means of identification are needed. Determination of the elemental compositions of the ions in mass spectra makes feasible searches of commercial and chemical literature that often lead to compound identification. Instrumental capabilities that constrain the utility of a mass spectrometer for determining ion compositions for compounds that elute from a chromatographic column are scan speed, mass accuracy, linear dynamic range, and resolving power. Mass peak profiling from selected ion recording data (MPPSIRD) performed with a double-focusing mass spectrometer provides the best combination of these capabilities. This technique provides unique ion compositions for ions of higher mass from compounds eluting from a gas chromatograph than can be obtained by orthogonal acceleration time-of-flight (oa-TOF) or Fourier transform ion cyclotron resonance mass spectrometry. Multiple compositions are usually possible for an ion with a mass exceeding 150 Da within the error limits of the mass measurement. The correct composition is selected based on measured exact masses of the mass peak profiles resulting from isotopic ions higher in mass by 1 and 2 Da and accurate measurement of the summed abundances of these isotopic ions relative to the monoisotopic ion. A profile generation model (PGM) automatically determines which compositions are consistent with measured exact masses and relative abundances. The utility of oa-TOF and double-focusing mass spectrometry using ion composition elucidation (MPPSIRD plus the PGM) are considered for determining ion compositions of two compounds found in drinking water extracts and a third compound from a monitoring well at a landfill. Published in 2002 by John Wiley & Sons, Ltd.

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