SpectraBase Spectrum ID |
ABE95u0RWUY |
Name |
Cocaine |
CAS Registry Number |
50-36-2 |
Collision Energy |
45 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_+_240.8 |