| SpectraBase Spectrum ID |
1t1BahY0LIz |
| Name |
Octylatropine |
| CAS Registry Number |
5843-82-3 |
| Collision Energy |
15 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
402.300819149 u |
| Formula |
C25H40NO3 |
| InChI |
InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1 |
| InChIKey |
XQIDVDQPJDMFHO-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
402.599 g/mol |
| Nominal Mass |
402 u |
| Precursor Ion |
[M]+ |
| Precursor m/z |
402.3 |
| SMILES |
OCC(C(OC1C[C@]2([N@+]([C@](CC2)(C1)[H])(CCCCCCCC)C)[H])=O)C1=CC=CC=C1 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_670.2 |
