3-Methylcrotonylglycine, di-TMS

Formula: C₁₃H₂₇NO₃Si₂
Molecular weight: 301.5294
IUPAC Standard InChI: InChI=1S/C13H27NO3Si2/c1-11(2)9-12(16-18(3,4)5)14-10-13(15)17-19(6,7)8/h9H,10H2,1-8H3
IUPAC Standard InChIKey: QFGAKQFBTMQVCA-UHFFFAOYSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Glycine, N-(3-methyl-2-butenoyl), bis-TMS; 3-Methylcrotonyl glycine, TMS
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1560.	Halket, Przyborowska, et al., 1999	25. m/0.15 mm/0.12 μm, 90. C @ 1. min, 10. K/min, 270. C @ 7. min
Capillary	DB-5	1578.	Kimura, Yamamoto, et al., 1999	30. m/0.25 mm/1. μm, He, 100. C @ 4. min, 4. K/min, 290. C @ 10. min
Capillary	OV-1	1572.	Lefevere, Verhaeghe, et al., 1989	10. m/0.22 mm/0.17 μm, He, 5. K/min; T_start: 70. C; T_end: 270. C
Capillary	SE-52	1584.	Lefevere, Verhaeghe, et al., 1989	25. m/0.32 mm/0.52 μm, He, 5. K/min; T_start: 70. C; T_end: 270. C

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

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Column type	Active phase	I	Reference	Comment
Packed	OV-101	1563.	Tanaka and Hine, 1982	Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1588.	Lee, Yanamandra, et al., 2002	30. m/0.25 mm/0.25 μm, He, 70. C @ 3. min, 4. K/min, 280. C @ 3. min

References

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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]

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]

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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