Cocaine
- Formula: C17H21NO4
- Molecular weight: 303.3529
- IUPAC Standard InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1
- 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, temperature ramp
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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 | Packed | Packed | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Polydimethyl siloxane | SE-30 | Polymethylsiloxane, (PMS-20000) | DB-5 | BP-1 |
| Column length (m) | 2. | 2. | 12. | 15. | 12. |
| Carrier gas | Nitrogen | Nitrogen | He | He | He |
| Substrate | Chromosorb G AW DMCS (80-100 mesh) | ||||
| Column diameter (mm) | 0.20 | 0.25 | 0.22 | ||
| Phase thickness (μm) | 0.33 | 0.2 | 0.25 | ||
| Tstart (C) | 100. | 100. | 160. | 185. | 100. |
| Tend (C) | 300. | 300. | 300. | 270. | 295. |
| Heat rate (K/min) | 10. | 10. | 5. | ||
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 2187. | 2187. | 2187. | 2163. | 2161. |
| Reference | MHA, 9999 | MHA, 9999 | Gambaro, Saligari, et al., 1997 | Phillips, Logan, et al., 1990 | Stowell and Wilson, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Packed | Packed | Packed |
|---|---|---|---|---|---|
| Active phase | BP-1 | BP-1 | OV-1 | SE-30 | SE-30 |
| Column length (m) | 12. | 12. | 2. | 2. | 2. |
| Carrier gas | He | He | Nitrogen | N2 | |
| Substrate | Gas Chrom P | Chromosorb W AW DMS (80-100 mesh) | Chromosorb W AW DMS | ||
| Column diameter (mm) | 0.22 | 0.22 | |||
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 120. | 50. | 120. | 130. | 130. |
| Tend (C) | 280. | 300. | 200. | 290. | 290. |
| Heat rate (K/min) | 8. | 20. | 2.5 | 8. | 8. |
| Initial hold (min) | 2. | 2. | |||
| Final hold (min) | 8. | 8. | |||
| I | 2175. | 2176. | 2190. | 2187. | 2187. |
| Reference | Stowell and Wilson, 1985 | Stowell and Wilson, 1985 | Marozzi, Gambaro, et al., 1982 | Peel and Perrigo, 1976 | Peel and Perrigo, 1975 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
MHA, 9999
MHA, Directorate of ForensicScience.,
Forensic Toxicology, 9999. [all data]
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]
Phillips, Logan, et al., 1990
Phillips, A.M.; Logan, B.K.; Stafford, D.T.,
Further applications for capillary gas chromatography in routine quantitative toxicological analyses,
J. Hi. Res. Chromatogr., 1990, 13, 11, 754-758, https://doi.org/10.1002/jhrc.1240131106
. [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]
Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F.,
Use of the retention index in gas chromatographic studies of drugs,
J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185
. [all data]
Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B.,
A practical gas chromatographic screening procedure for toxicological analysis,
Can. Soc. Forens. Sci. J., 1976, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247
. [all data]
Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B.,
A practical gas chromatographic screening procedure for toxicological analysis,
Can.Soc.Forens.Sci.J., 1975, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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