Debug Info

object
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_id
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8GnzeacwarA
spectrumID
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8GnzeacwarA
cost
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1
specType
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131072
xnmrNucleus
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dbLocation
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WDD1X:23826:1
hasStructureAssignments
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properties
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analyticalTechnique
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MS (GC)
analyticalTechniqueLongName
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Mass Spectrum (GC)
isFullSpectrum
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spectralOutlier
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compound
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1735074081058
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2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-
SpectraBase Compound ID 71wAPP8qhDs
InChI InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
InChIKey MDCGEAGEQVMWPE-AATRIKPKSA-N
Mol Weight 208.3 g/mol
Molecular Formula C13H20O2
Exact Mass 208.14633 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8GnzeacwarA
Name (6S,9R)-6-Hydroxy-3-oxo-a-ionol
CAS Registry Number 34318-21-3
Classification Ingredient of tobacco smoke
Comments Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found)
Copyright Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 208.146329882 u
Formula C13H20O2
InChI InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
InChIKey MDCGEAGEQVMWPE-AATRIKPKSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 208.301 g/mol
Nominal Mass 208 u
Quality 989
Retention Index 1496
SMILES OC(\C=C\C1C(CC(C=C1C)=O)(C)C)C
SPLASH splash10-0a4i-5900000000-ba6aeedc592904b3cefc
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 2-Cyclohexen-1-one,4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl (6S,9R)-Vomifoliol 4-[(1E)-3-Hydroxy-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one
Technique GC/MS
Wiley ID DD2024_023826
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