Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry

Oliver Fiehn, Joachim Kopka, Richard N. Trethewey, Lothar Willmitzer

Research output: Contribution to journalArticle

410 Citations (Scopus)

Abstract

Unknown compounds in polar fractions of Arabidopsis thaliana crude leaf extracts were identified on the basis of calculations of elemental compositions obtained from gas chromatography/low-resolution quadrupole mass spectrometric data. Plant metabolites were methoximated and silylated prior to analysis. All known peaks were used as internal references to construct polynomial recalibration curves of from raw mass spectrometric data. Mass accuracies of 0.005 ± 0.003 amu and isotope ratio errors of 0.5 ± 0.3% (A + 1/A), respectively, 0.3 ± 0.2% (A + 2/A), could be achieved. Both masses and isotope ratios were combined when the elemental compositions of unknown peaks were calculated. After calculation, compound identities were elucidated by searching metabolic databases, interpreting spectra, and, finally, by comparison with reference compounds. Sum formulas of more than 70 peaks were determined throughout single GC/MS chromatograms. Exact masses were confirmed by high-resolution mass spectrometric data. More than 15 uncommon plant metabolites were identified, some of which are novel in Arabidopsis, such as tartronate semi-aldehyde, citramalic acid, allothreonine, or glycolic amide.

Original languageEnglish (US)
Pages (from-to)3573-3580
Number of pages8
JournalAnalytical Chemistry
Volume72
Issue number15
StatePublished - Aug 1 2000
Externally publishedYes

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Metabolites
Isotopes
Gas chromatography
Tartronates
Mass spectrometry
Chemical analysis
Aldehydes
Amides
Polynomials
citramalate

ASJC Scopus subject areas

  • Analytical Chemistry

Cite this

Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry. / Fiehn, Oliver; Kopka, Joachim; Trethewey, Richard N.; Willmitzer, Lothar.

In: Analytical Chemistry, Vol. 72, No. 15, 01.08.2000, p. 3573-3580.

Research output: Contribution to journalArticle

Fiehn, Oliver ; Kopka, Joachim ; Trethewey, Richard N. ; Willmitzer, Lothar. / Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry. In: Analytical Chemistry. 2000 ; Vol. 72, No. 15. pp. 3573-3580.
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