4-Mercaptobenzoic acid, S-methyl-, methyl ester
- Formula: C9H10O2S
- Molecular weight: 182.239
- IUPAC Standard InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
- IUPAC Standard InChIKey: UQGNSVPCBCFZCE-UHFFFAOYSA-N
- CAS Registry Number: 3795-79-7
- 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: 4-methylthioamphetamine-M (methylthiobenzoic acid) methyl; 4-CH3S-C6H4-COOCH3
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Gas Chromatography
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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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1610. | Ewald, Peters, et al., 2005 | 12. m/0.2 mm/0.33 μm, He, 100. C @ 3. min, 30. K/min, 310. C @ 8. min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1578. | Todua, 2011 | 30. m/0.25 mm/0.25 μm, He; Tstart: 60. C; Tend: 270. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1580.7 | Tret'yakov, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ewald, Peters, et al., 2005
Ewald, A.H.; Peters, F.T.; Weise, M.; Maurer, H.H.,
Studies on the metabolism and toxicological detection of the designer drug 4-methylthioamphetamine (4-MTA) in human urine using gas chromatography?mass spectrometry,
J. Chromatogr. B, 2005, 824, 1-2, 123-131, https://doi.org/10.1016/j.jchromb.2005.07.007
. [all data]
Todua, 2011
Todua, N.G.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [all data]
Tret'yakov, 2008
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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