| SpectraBase Spectrum ID |
K1q0IEMmsez |
| Name |
Cocaethylene |
| CAS Registry Number |
529-38-4 |
| Collision Energy |
45 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. 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-SSHXOBKSSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
317.385 g/mol |
| Nominal Mass |
317 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
318.17 |
| SMILES |
[C@]1(OC(=O)C2=CC=CC=C2)([C@@]([C@]2(N([C@](CC2)(C1)[H])C)[H])(C(OCC)=O)[H])[H] |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
ethyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_239.8 |
