Aconitic acid, (Z)-, 3TMS derivative

• Formula: C₁₅H₃₀O₆Si₃
• Molecular weight: 390.6516
• IUPAC Standard InChI: InChI=1S/C15H30O6Si3/c1-22(2,3)19-13(16)10-12(15(18)21-24(7,8)9)11-14(17)20-23(4,5)6/h10H,11H2,1-9H3/b12-10- Copy

  
• IUPAC Standard InChIKey: RHDPKJMZPKZKTA-BENRWUELSA-N Copy
• CAS Registry Number: 55530-71-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Stereoisomers:
  • Aconitic acid, (E)-, 3TMS derivative
  • Aconitic acid, tri-TMS
• Other names: 1-Propene-1,2,3-tricarboxylic acid, tris(trimethylsilyl) ester, (Z)-; cis-Aconitic acid (3TMS); cis-Aconitic acid, tris(trimethylsilyl) ester; (Z)-Aconitic acid, tris-TMS; (Z)-Aconitic acid, 3TMS; Tris(trimethylsilyl) (1Z)-1-propene-1,2,3-tricarboxylate; cis-Aconitic acid, TMS; (Z)-Aconitic acid, TMS
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• Information on this page:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wurth, Kumps, et al., 1989
Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 1989, 491, 186-192, https://doi.org/10.1016/S0378-4347(00)82831-5 . [all data]

Tanaka, Hine, et al., 1980
Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 1980, 26, 13, 1839-1846. [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Kempa, Hummel, et al., 2009
Kempa, S.; Hummel, J.; Schwemmer, T.; Pietzke, M.; Strehmel, N.; Wienkoop, S.; Kopka, J.; Weckwerth, W., An automated GCxGC-TOF-MS protocol for batch-wise extraction and alinmebt of mass isotopomer matrixes from differential 13C-labeling experiments: a case study for photoautotrophic-mixotrophic grown Chlamydomonas reinhardtii cells, J. Basic Microbiol., 2009, 49, 1, 82-91, https://doi.org/10.1002/jobm.200800337 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Tsai, Oliphant, et al., 1985
Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 1985, 341, 1-10, https://doi.org/10.1016/S0378-4347(00)84004-9 . [all data]

Tanaka and Hine, 1982
Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 1982, 239, 301-322, https://doi.org/10.1016/S0021-9673(00)81990-1 . [all data]

Lee, Yanamandra, et al., 2002
Lee, B.Y.; Yanamandra, K.; Thurmon, T.F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., 2002, May, 30-34. [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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