| SpectraBase Spectrum ID |
5W1zjJ2726y |
| Name |
Cocaethylene |
| CAS Registry Number |
529-38-4 |
| Classification |
Cocaine metabolite |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
317.162708221 u |
| Formula |
C18H23NO4 |
| InChI |
InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 |
| InChIKey |
NMPOSNRHZIWLLL-XUWVNRHRSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
317.385 g/mol |
| Nominal Mass |
317 u |
| Quality |
998 |
| Retention Index |
2246 |
| SMILES |
[C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C1=CC=CC=C1)=O)[H])(C(OCC)=O)[H] |
| SPLASH |
splash10-001j-9500000000-f53c87b6e1dcc70e89bf |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Ethylbenzoylecgonine
Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_017359 |
