Dataset

Frequentin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000137 contains the MS2 mass spectrum of Frequentin with the InChIkey MHZVWXOKIRZLCJ-XZQMCIKJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1
SMILES CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O
InChI Key MHZVWXOKIRZLCJ-XZQMCIKJSA-N
Molecular Formula C14H20O4
Exact Mass 252.136 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000137
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,3R,4R,6S)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    23748522 PubChem
    ZINC000033914495 ZINC
    70108996 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.