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Cocaine D3
SpectraBase Compound ID Lr1ZM587XRS
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1/i1D3
InChIKey ZPUCINDJVBIVPJ-MYLQKZLPSA-N
Mol Weight 306.38 g/mol
Molecular Formula C17H18D3NO4
Exact Mass 306.165888 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LY6VFbjzxd7
Name Cocaine-D3
Classification Deuterated reference standard
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 306.165888394 u
Formula C17H18D3NO4
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1/i1D3
InChIKey ZPUCINDJVBIVPJ-MYLQKZLPSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 306.376 g/mol
Nominal Mass 306 u
Quality 996
Retention Index 2200
SMILES [C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C([D])([D])[D])[H])(OC(C1=CC=CC=C1)=O)[H])(C(OC)=O)[H]
SPLASH splash10-000i-9500000000-168fcb82300ebb4da556
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms methyl 3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Technique GC/MS
Wiley ID DD2024_008694