4-Hydroxybutanoic acid, 2TMS derivative

Formula: C₁₀H₂₄O₃Si₂
Molecular weight: 248.4668
IUPAC Standard InChI: InChI=1S/C10H24O3Si2/c1-14(2,3)12-9-7-8-10(11)13-15(4,5)6/h7-9H2,1-6H3
IUPAC Standard InChIKey: JQUWWJZPEOMMSB-UHFFFAOYSA-N
CAS Registry Number: 55133-95-4
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Butanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester; Butyric acid, 4-(trimethylsiloxy)-, trimethylsilyl ester; γ-Hydroxybutyric acid (2TMS); 4-Hydroxybutyric acid, (2TMS)-; 4-Hydroxybutyric acid, diTMS; Butanoic acid, 4-hydroxy, bis-TMS; Trimethylsilyl 4-[(trimethylsilyl)oxy]butanoate; 4-Hydroxybutyric acid, TMS; Butanoic acid, 4-hydroxy, TMS
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Other data available:
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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	1230.	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	1238.	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	DB-1	1234.	Hoffmann, Aramaki, et al., 1989	30. m/0.53 mm/1. μm, He, 4. K/min; T_start: 70. C; T_end: 290. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1230.4	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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1246.	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]

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]

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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