Dataset

Sinapoyl aldehyde; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302286 contains the MS2 mass spectrum of Sinapoyl aldehyde with the InChIkey CDICDSOGTRCHMG-ONEGZZNKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
SMILES COC1=CC(\C=C\C=O)=CC(OC)=C1O
InChI Key CDICDSOGTRCHMG-ONEGZZNKSA-N
Molecular Formula C11H12O4
Exact Mass 208.213 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR302286
Version
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C05610 KEGG Ligand
    CHEMBL225067 ChEMBL
    27949 ChEBI
    SNY PDBe
    CB72520015 ChemicalBook
    J485.734H Nikkaji
    ZINC000001530242 ZINC
    J329.696B Nikkaji
    CB1239971 ChemicalBook
    HY-N1312 MedChemExpress
    27949 Rhea
    126826 Brenda
    104764 Brenda
    MTBLC27949 Metabolights
    95015 Brenda
    5214 Brenda
    5313 Brenda
    49418 Brenda
    SCHEMBL197270 SureChEMBL
    5280802 PubChem
    14969191 PubChem: Thomson Pharma
    PD158058 ProbesDrugs
    4206-58-0 ACToR
    60022313 NMRShiftDB
    503210 eMolecules
    The data in this table is sourced from UniChem at EBI.