| SpectraBase Spectrum ID |
Dk7gQu5YVW4 |
| Name |
Benzoylecgonine,2,2,3,3,3-pentafluoropropyl ester |
| Classification |
Cocaine metabolite derivative |
| 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 |
421.131248939 u |
| Formula |
C19H20F5NO4 |
| InChI |
InChI=1S/C19H20F5NO4/c1-25-12-7-8-13(25)15(17(27)28-10-18(20,21)19(22,23)24)14(9-12)29-16(26)11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3/t12-,13+,14-,15+/m0/s1 |
| InChIKey |
LAMCNGOAOXCPDQ-LJISPDSOSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
421.364 g/mol |
| Nominal Mass |
421 u |
| Quality |
923 |
| Retention Index |
3191 |
| SMILES |
[C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C=1C=CC=CC1)=O)[H])(C(OCC(C(F)(F)F)(F)F)=O)[H] |
| SPLASH |
splash10-001i-9201000000-69b8fce8bb87c79e4595 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000227 |
