| SpectraBase Spectrum ID |
2ngOHA0Hq76 |
| Name |
Benzoylecgonine |
| CAS Registry Number |
519-09-5 |
| Classification |
Cocaine metabolite |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
289.131408092 u |
| Formula |
C16H19NO4 |
| InChI |
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 |
| InChIKey |
GVGYEFKIHJTNQZ-RFQIPJPRSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
289.331 g/mol |
| Nominal Mass |
289 u |
| Quality |
995 |
| Retention Index |
2532 |
| SMILES |
OC([C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C1=CC=CC=C1)=O)[H])[H])=O |
| SPLASH |
splash10-00ec-9600000000-b6b1cda236541588674d |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1S,3S,4R,5R)-3-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000224 |
