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Ecgonidine
SpectraBase Compound ID 1R3sINkRSaq
InChI InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6-,7-,8-/m1/s1
InChIKey BBBNTRDOFVZKBT-BWZBUEFSSA-N
Mol Weight 167.21 g/mol
Molecular Formula C9H13NO2
Exact Mass 167.094629 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8HsL7tqyEXA
Name Ecgonidine
CAS Registry Number 484-93-5
Classification Biomarker for crack cocaine use
Comments Spectrum verified by crosschecking against external libraries (two 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 167.094628661 u
Formula C9H13NO2
InChI InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6-,7-,8-/m1/s1
InChIKey BBBNTRDOFVZKBT-BWZBUEFSSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 167.208 g/mol
Nominal Mass 167 u
Quality 999
Retention Index 1346
SMILES OC([C@]1([C@@]2(N([C@@](CC2)(C=C1)[H])C)[H])[H])=O
SPLASH splash10-000i-7900000000-252da5fe20f61f111dfa
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Anhydroecgonine 8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid
Technique GC/MS
Wiley ID DD2024_019631