L-Isoleucine, 2TMS derivative

Formula: C₁₂H₂₉NO₂Si₂
Molecular weight: 275.5352
IUPAC Standard InChI: InChI=1S/C12H29NO2Si2/c1-9-10(2)11(13-16(3,4)5)12(14)15-17(6,7)8/h10-11,13H,9H2,1-8H3/t10-,11-/m1/s1
IUPAC Standard InChIKey: JQJPJSDLFYVVEY-GHMZBOCLSA-N
CAS Registry Number: 7483-92-3
Chemical structure:
This structure is also available as a 2d Mol file
Other names: L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester; Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester, L-; Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester; Ile, di-TMS; Isoleucine, di-TMS; Isoleucine, bis-TMS; N,O-Bis(trimethylsilyl)isoleucine; Ile, TMS; Isoleucine, TMS; ISOLEUCINE (N,O-TMS); allo-Ile, TMS # 2; allo-Ile, TMS # 1
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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
Capillary	SP-2100	90.	1306.52	Gajewski, Dizdaroglu, et al., 1982	He; Column length: 12. m; Column diameter: 0.2 mm
Capillary	SE-54	85.	1309.25	Gajewski, Dizdaroglu, et al., 1982	He; Column length: 12. m; Column diameter: 0.2 mm

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SP-2100	1316.34	Gajewski, Dizdaroglu, et al., 1982	He, 6. K/min; Column length: 12. m; Column diameter: 0.2 mm; T_start: 80. C; T_end: 250. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	1320.60	Gajewski, Dizdaroglu, et al., 1982	He; Column length: 12. m; Column diameter: 0.2 mm; Program: 70C => 4C/min => 170C=8C/min => 250C

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Carbowax 20M	75.	1369.55	Gajewski, Dizdaroglu, et al., 1982	He; Column length: 12. m; Column diameter: 0.2 mm

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5MS	1298.8	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	DB-5	1302.	Fu, Iga, et al., 2000	30. m/0.25 mm/0.25 μm, He, 100. C @ 1. min, 10. K/min, 290. C @ 8. min
Capillary	DB-5	1300.	Ohie, Fu, et al., 2000	30. m/0.25 mm/0.25 μm, 100. C @ 1. min, 10. K/min, 300. C @ 15. min
Packed	OV-1	1306.	Butts, 1972	He, Chromosorb W HP (80-100 mesh), 10. K/min; Column length: 2. m; T_start: 100. C; T_end: 325. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1286.2	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1301.	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
Capillary	HP-5MS	1294.	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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Gajewski, Dizdaroglu, et al., 1982
Gajewski, E.; Dizdaroglu, M.; Simic, M.G., Kovats' Indices of Trimethylsilylated Amino Acids on Fused-Silica Capillary Columns, J. Chromatogr., 1982, 249, 1, 41-55, https://doi.org/10.1016/S0021-9673(00)80231-9 . [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]

Fu, Iga, et al., 2000
Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 2000, 58, 1, 41-55, https://doi.org/10.1016/S0378-3782(00)00053-0 . [all data]

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]

Butts, 1972
Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 1972, 46, 1, 187-199, https://doi.org/10.1016/0003-2697(72)90411-3 . [all data]

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