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 language | English (US) |
|---|---|
| Pages (from-to) | 3573-3580 |
| Number of pages | 8 |
| Journal | Analytical Chemistry |
| Volume | 72 |
| Issue number | 15 |
| State | Published - Aug 1 2000 |
| Externally published | Yes |
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- 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 journal › Article
}
TY - JOUR
T1 - Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry
AU - Fiehn, Oliver
AU - Kopka, Joachim
AU - Trethewey, Richard N.
AU - Willmitzer, Lothar
PY - 2000/8/1
Y1 - 2000/8/1
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0034254574&partnerID=8YFLogxK
M3 - Article
C2 - 10952545
AN - SCOPUS:0034254574
VL - 72
SP - 3573
EP - 3580
JO - Analytical Chemistry
JF - Analytical Chemistry
SN - 0003-2700
IS - 15
ER -