| SpectraBase Spectrum ID |
2pcS6Hfk9YW |
| Name |
Benzoylecgonine TMS |
| CAS Registry Number |
864281-94-7 |
| 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 |
361.170934884 u |
| Formula |
C19H27NO4Si |
| InChI |
InChI=1S/C19H27NO4Si/c1-20-14-10-11-15(20)17(19(22)24-25(2,3)4)16(12-14)23-18(21)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16-,17+/m0/s1 |
| InChIKey |
XJVQJFLZKCKXME-VVLHAWIVSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
361.513 g/mol |
| Nominal Mass |
361 u |
| Quality |
999 |
| Retention Index |
2774 |
| SMILES |
[C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C=1C=CC=CC1)=O)[H])(C(O[Si](C)(C)C)=O)[H] |
| SPLASH |
splash10-001i-9210000000-ec8c7a28e3b79963e58a |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Trimethylsilyl ecgonine benzoate
trimethylsilyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_032624 |
