Cocaine
- Formula: C17H21NO4
- Molecular weight: 303.3529
- IUPAC Standard InChIKey: ZPUCINDJVBIVPJ-PFSRBDOWSA-N
- CAS Registry Number: 50-36-2
- Chemical structure:
This structure is also available as a 2d Mol file - Stereoisomers:
- Other names: 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]-; 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester); L-Cocaine; Benzoylmethylecgonine; Ecgonine, methyl ester, benzoate (ester); Neurocaine; 2β-Carbomethoxy-3β-benzoyloxytropane; 2β-Tropanecarboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester); 1-α-H,5-α-H-Tropane-2-β-carboxylic acid, 3-β-hydroxy-, methyl ester, benzoate; Bernice; Bernies; Burese; Cecil; Cholly; Coke; Corine; Ecgonine, methyl ester, benzoate; Eritroxilina; Erytroxylin; Girl; Gold dust; Happy dust; Kokain; Kokan; Kokayeen; Methyl 3-β-hydroxy-1-α-H,5-α-H-tropane-2-β-carboxylate benzoate; Star dust; 2-β-Tropanecarboxylic acid, 3-β-hydroxy-, methyl ester, benzoate; 3-Tropanylbenzoate-2-carboxylic acid methyl ester; Methyl 3β-hydroxy-1αH,5αH-tropane-2β-carboxylate benzoate (ester); 3β-Hydroxy-2β-tropanecarboxylic acid methyl ester, benzoate; 2-Methyl-3β-hydroxy-1αH,5αH-tropane-2β-carboxylate benzoate (ester); (1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate
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Normal alkane RI, non-polar column, custom temperature program
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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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polymethylsiloxane, (PMS-20000) | BP-1 | BP-1 | BP-1 | BP-1 |
Column length (m) | 12. | 12. | 12. | 12. | 12. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.20 | 0.22 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) | 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) | 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) | not specified |
I | 2182. | 2179. | 2179. | 2179. | 2178. |
Reference | Gambaro, Saligari, et al., 1997 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BP-1 | BP-1 | BP-1 | BP-1 | BP-1 |
Column length (m) | 12. | 12. | 12. | 12. | 12. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | not specified | not specified | 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min) | not specified |
I | 2178. | 2180. | 2182. | 2179. | 2180. |
Reference | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Other |
---|---|---|
Active phase | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | Methyl Silicone |
Column length (m) | 50. | |
Carrier gas | Hydrogen | |
Substrate | ||
Column diameter (mm) | 0.32 | |
Phase thickness (μm) | ||
Program | not specified | not specified |
I | 2233. | 2187. |
Reference | Waggott and Davies, 1984 | Ardrey and Moffat, 1981 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gambaro, Saligari, et al., 1997
Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L.,
Analysis of street drugs by means of HRGC,
Bollettino Chimico Farmaceutica, 1997, 36, 4, 359-367. [all data]
Stowell and Wilson, 1985
Stowell, A.; Wilson, L.,
Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C.,
Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase,
J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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