Dataset

Phacidin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000696 contains the MS2 mass spectrum of Phacidin with the InChIkey YTVPBUCDNKECDB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3
SMILES CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC
InChI Key YTVPBUCDNKECDB-UHFFFAOYSA-N
Molecular Formula C16H22O5
Exact Mass 294.147 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-AC000696
Version
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 6-methoxy-5-nonanoyl-4-oxopyran-2-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1897695 ChEMBL
    ZINC000001762436 ZINC
    89221 BindingDB
    J11.930J Nikkaji
    54835-75-5 ACToR
    15443438 PubChem: Thomson Pharma
    122734 PubChem
    DTXSID70891841 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.