Quinic acid, TMS
- Formula: C22H52O6Si5
- Molecular weight: 553.0722
- IUPAC Standard InChI: InChI=1S/C22H52O6Si5/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9/h18-20H,16-17H2,1-15H3/t18-,19-,20-,22+/m0/s1
- IUPAC Standard InChIKey: DBCLHKSGLLGXOV-BPBCIEFSSA-N
- 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:
- Other names: QUINIC ACID (5TMS)
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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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | OV-1 | 160. | 1918. | Petersson, 1977 | N2, Chromosorb G (100-120 mesh); Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 1853.8 | Jonsson, Johansson, et al., 2005 | 10. m/0.18 mm/0.18 μm, 70. C @ 2. min, 40. K/min, 320. C @ 2. min |
| Capillary | RTX-5Sil MS | 1854.9 | Wagner, Sefkow, et al., 2003 | He, 80. C @ 2. min, 18. K/min, 350. C @ 2. min; Column length: 30. m; Column diameter: 0.25 mm |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1900. | Isidorov, Lech, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 300. C @ 30. min; Tstart: 50. C |
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.
Petersson, 1977
Petersson, G.,
Retention Data in GLC Analysis; Carbohydrate-Related Hydroxy Carboxylic and Dicarboxylic Acids as Trimethylsilyl Derivatives,
J. Chromatogr. Sci., 1977, 15, 7, 245-255, https://doi.org/10.1093/chromsci/15.7.245
. [all data]
Jonsson, Johansson, et al., 2005
Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjöström, M.; Antti, H.; Moritz, T.,
High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses,
Anal. Chem., 2005, 77, 17, 5635-5642, https://doi.org/10.1021/ac050601e
. [all data]
Wagner, Sefkow, et al., 2003
Wagner, C.; Sefkow, M.; Kopka, J.,
Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles,
Phytochemistry, 2003, 62, 6, 887-900, https://doi.org/10.1016/S0031-9422(02)00703-3
. [all data]
Isidorov, Lech, et al., 2008
Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L.,
Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack,
Trees, 2008, 22, 4, 531-542, https://doi.org/10.1007/s00468-008-0213-z
. [all data]
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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