| SpectraBase Spectrum ID |
7krWNv3xqAz |
| Name |
Cocaine |
| CAS Registry Number |
50-36-2 |
| Collision Energy |
25 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
303.147058156 u |
| Formula |
C17H21NO4 |
| InChI |
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1 |
| InChIKey |
ZPUCINDJVBIVPJ-PFSRBDOWSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
303.358 g/mol |
| Nominal Mass |
303 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
304.154 |
| SMILES |
[C@]1(OC(=O)C2=CC=CC=C2)([C@@]([C@]2(N([C@](CC2)(C1)[H])C)[H])(C(OC)=O)[H])[H] |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_240.4 |
