Etiocholanone, TMS derivative

Formula: C₂₂H₃₈O₂Si
Molecular weight: 362.6214
IUPAC Standard InChI: InChI=1S/C22H38O2Si/c1-21-12-10-16(24-25(3,4)5)14-15(21)6-7-17-18-8-9-20(23)22(18,2)13-11-19(17)21/h15-19H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,21+,22+/m0/s1
IUPAC Standard InChIKey: RKALSSDGCWGKHQ-BLXKWZJGSA-N
CAS Registry Number: 4867-14-5
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
Other names: Androstan-17-one, 3-[(trimethylsilyl)oxy]-, (3α,5β)-; 5β-Androstan-17-one, 3α-(trimethylsiloxy)-; 3α-Trimethylsilyloxy-5β-androstan-17-one; 5β-Androstan-3α-ol-17-one, TMS; Etiocholanolone, mono-TMS; Etiocholanolone TMS; Etiocholan-3α-ol-17-one, trimethylsilyl ether
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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

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

Column type	Active phase	I	Reference	Comment
Capillary	DB-1	2521.	Ludwig-Koehn and Henning, 1986	30. m/0.25 mm/0.25 μm, H2, 2. K/min; T_start: 120. C; T_end: 280. 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	VF-5MS	2575.8	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-101	240.	2513.	Krupcik, Rutten, et al., 1976	Column length: 30. m; Column diameter: 0.25 mm
Capillary	OV-101	251.	2527.	Krupcik, Rutten, et al., 1976	Column length: 30. m; Column diameter: 0.25 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	2548.	Bowers and Borts, 1996	30. m/0.25 mm/0.1 μm, He; Program: 170C => 20C/min => 260C => 2.7C/min => 305C => 20C/min => 320C
Capillary	BPX-5	2556.	Bowers and Borts, 1996	30. m/0.22 mm/0.25 μm, He; Program: 170C => 20C/min => 260C => 2.7C/min => 305C => 20C/min => 320C

References

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Ludwig-Koehn and Henning, 1986
Ludwig-Koehn, H.; Henning, H.V., Some aspects of quantification of neutral steroid metabolites in body fluids of healthy and uremic subjects by capillary gas chromatography, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 1, 35-38, https://doi.org/10.1002/jhrc.1240090106 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Krupcik, Rutten, et al., 1976
Krupcik, J.; Rutten, G.A.F.M.; Rijks, J.A., The influence of temperature on the separation and characterization of steroids on non-polar glass capillary columns, Chem. zvesti, 1976, 30, 4, 469-479. [all data]

Bowers and Borts, 1996
Bowers, L.D.; Borts, D.J., Separation and confirmation of anabolic steroids with quadrupole ion trap tandem mass spectrometry, J. Chromatogr. B, 1996, 687, 1, 69-78, https://doi.org/10.1016/S0378-4347(96)00231-9 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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