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-
IUPAC Standard InChIKey: RHDPKJMZPKZKTA-BENRWUELSA-N
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
View 3d structure (requires JavaScript / HTML 5)
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
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
Options:
- Switch to calorie-based units

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

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

Column type	Capillary	Capillary	Capillary	Capillary	Packed
Active phase	HP-5MS	Polydimethyl siloxane with 5 % phenyl groups	VF-5MS	DB-1	OV-101
Column length (m)	30.		30.
Carrier gas	He		He	He
Substrate
Column diameter (mm)	0.25		0.25
Phase thickness (μm)	0.25		0.25
Program	60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)	not specified	Multi-step temperature program; T(initial)=60C; T(final)=270C	not specified	not specified
I	1741.4	1742.	1735.7	1744.	1754.
Reference	Andriamaharavo, 2014	Kempa, Hummel, et al., 2009	Tret'yakov, 2007	Tsai, Oliphant, et al., 1985	Tanaka and Hine, 1982
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

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]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.