Dataset

Koninginin E; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000170 contains the MS2 mass spectrum of Koninginin E with the InChIkey INHVGPIPHZJQOP-ZNMIVQPWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1
SMILES CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O
InChI Key INHVGPIPHZJQOP-ZNMIVQPWSA-N
Molecular Formula C16H26O4
Exact Mass 282.183 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-AC000170
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-3036241574 Mcule
    71279 Brenda
    DTXSID00891814 EPA CompTox Dashboard
    ZINC000031156404 ZINC
    SCHEMBL20203701 SureChEMBL
    181853 ChEBI
    70005749 NMRShiftDB
    16523246 PubChem: Thomson Pharma
    25718165 eMolecules
    11426065 PubChem
    J673.815J Nikkaji
    The data in this table is sourced from UniChem at EBI.