Pentanedioic acid, 3-methyl-3-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester
- Formula: C15H34O5Si3
- Molecular weight: 378.6840
- IUPAC Standard InChI: InChI=1S/C15H34O5Si3/c1-15(20-23(8,9)10,11-13(16)18-21(2,3)4)12-14(17)19-22(5,6)7/h11-12H2,1-10H3
- IUPAC Standard InChIKey: SWDDFRVEZJUJJD-UHFFFAOYSA-N
- CAS Registry Number: 55590-95-9
- 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. - Other names: β-Hydroxy-β-methylglutaric acid (3TMS); 3-Trimethylsiloxy-3-methyl-bis(trimethylsilyl)glutarate; 3-Hydroxy-3-methylglutaric acid, tris(trimethylsilyl) deriv.; 3-Hydroxy-3-methylglutaric acid, tri-TMS; Glutaric acid, 3-hydroxy-3-methyl, tris-TMS; 3-Hydroxy-3-methylglutarate, TMS; 3-Hydroxy-3-methylglutaric acid, TMS # 2; β-Hydroxy-β-methylglutaric acid (tms); 2,4-Dideoxy-3-C-methylpentaric acid, TMS; 3-Hydroxy-3-methylglutaric acid, TMS
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, References, Notes
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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | CP Sil 5 CB | DB-5 | DB-1 | SE-52 |
| Column length (m) | 30. | 25. | 30. | 30. | 25. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.15 | 0.25 | 0.53 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.12 | 1. | 1. | 0.52 |
| Tstart (C) | 100. | 90. | 100. | 70. | 70. |
| Tend (C) | 300. | 270. | 290. | 290. | 270. |
| Heat rate (K/min) | 10. | 10. | 4. | 4. | 5. |
| Initial hold (min) | 1. | 1. | 4. | ||
| Final hold (min) | 15. | 7. | 10. | ||
| I | 1613. | 1610. | 1611. | 1610. | 1618. |
| Reference | Ohie, Fu, et al., 2000 | Halket, Przyborowska, et al., 1999 | Kimura, Yamamoto, et al., 1999 | Hoffmann, Aramaki, et al., 1989 | Lefevere, Verhaeghe, et al., 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed |
|---|---|---|
| Active phase | Ultra-2 | OV-1 |
| Column length (m) | 25. | 1.8 |
| Carrier gas | He | N2 |
| Substrate | 100-120 mesh | |
| Column diameter (mm) | 0.31 | |
| Phase thickness (μm) | 0.52 | |
| Tstart (C) | 50. | 70. |
| Tend (C) | 300. | 290. |
| Heat rate (K/min) | 5. | 28. |
| Initial hold (min) | 0.5 | |
| Final hold (min) | ||
| I | 1617. | 1612. |
| Reference | Tuchman, Bowers, et al., 1984 | Tanaka, Hine, et al., 1980 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ohie, Fu, et al., 2000
Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S.,
Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias,
J. Chromatogr. B, 2000, 746, 1, 63-73, https://doi.org/10.1016/S0378-4347(00)00105-5
. [all data]
Halket, Przyborowska, et al., 1999
Halket, J.N.; Przyborowska, A.; Stein, S.E.; Mallard, W.G.; Down, S.; Chalmers, R.,
Deconvolution gas chromatography / mass spectrometry of urinary organic acids - potential for pattern recognition and automated identification of metabolic disorders,
Rapid Commun. Mass spectrom., 1999, 13, 4, 279-284, https://doi.org/10.1002/(SICI)1097-0231(19990228)13:4<279::AID-RCM478>3.0.CO;2-I
. [all data]
Kimura, Yamamoto, et al., 1999
Kimura, M.; Yamamoto, T.; Yamaguchi, S.,
Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system,
Tohoku J. Exp. Med., 1999, 188, 4, 317-334, https://doi.org/10.1620/tjem.188.317
. [all data]
Hoffmann, Aramaki, et al., 1989
Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L.,
Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis,
Clin. Chem., 1989, 35, 4, 587-595. [all data]
Lefevere, Verhaeghe, et al., 1989
Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M.,
Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography,
J. Chromatogr. Sci., 1989, 27, 1, 23-29, https://doi.org/10.1093/chromsci/27.1.23
. [all data]
Tuchman, Bowers, et al., 1984
Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W.,
Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column,
J. Chromatogr. Sci., 1984, 22, 5, 198-202, https://doi.org/10.1093/chromsci/22.5.198
. [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]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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