For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Benzoylecgonine TMS
SpectraBase Compound ID A50ByL7nArS
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
Mol Weight 361.51 g/mol
Molecular Formula C19H27NO4Si
Exact Mass 361.170935 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

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