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Benzoylecgonine
SpectraBase Compound ID 53EzJTIWydZ
InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKey GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Mol Weight 289.33 g/mol
Molecular Formula C16H19NO4
Exact Mass 289.131408 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8GYE6CMcwnA
Name Benzoylecgonine
CAS Registry Number 519-09-5
Classification Cocaine metabolite
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 289.131408092 u
Formula C16H19NO4
InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKey GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 289.331 g/mol
Nominal Mass 289 u
Quality 1000
Retention Index 2532
SMILES OC([C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C1=CC=CC=C1)=O)[H])[H])=O
SPLASH splash10-00ec-9700000000-172f19215c8f134d8f05
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (1S,3S,4R,5R)-3-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
Technique GC/MS
Wiley ID DD2024_021682