| SpectraBase Spectrum ID |
DojGJnJeFTk |
| Name |
Cocaine-M (OH) |
| Classification |
Drug metabolite |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
319.141972775 u |
| Formula |
C17H21NO5 |
| InChI |
InChI=1S/C17H21NO5/c1-18-11-5-8-13(18)15(17(21)22-2)14(9-11)23-16(20)10-3-6-12(19)7-4-10/h3-4,6-7,11,13-15,19H,5,8-9H2,1-2H3/t11-,13+,14-,15+/m0/s1 |
| InChIKey |
RDFDJKYDYAUNDB-PMOUVXMZSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
319.357 g/mol |
| Nominal Mass |
319 u |
| Quality |
872 |
| Retention Index |
2512 |
| SMILES |
OC=1C=CC(C(O[C@@]2([C@@]([C@@]3(N([C@](C2)(CC3)[H])C)[H])(C(OC)=O)[H])[H])=O)=CC1 |
| SPLASH |
splash10-001i-9700000000-b9dc52d14ea81193f37a |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl 3-((4-hydroxybenzoyl)oxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_006246 |
