Dataset

3,4-Dihydrocoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00509 contains the MS2 mass spectrum of 3,4-Dihydrocoumarin with the InChIkey VMUXSMXIQBNMGZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
SMILES O=C(C1)Oc(c2)c(ccc2)C1
InChI Key VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Molecular Formula C9H8O2
Exact Mass 148.052 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00509
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3,4-dihydrochromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    660 PubChem
    PD087965 ProbesDrugs
    NM5K1Y1BT2 FDA SRS
    15091042 PubChem: Thomson Pharma
    SCHEMBL28795 SureChEMBL
    119-84-6 ACToR
    536801 eMolecules
    16151 Rhea
    MTBLC16151 Metabolights
    54727 Brenda
    10978 Brenda
    HMDB0036626 Human Metabolome Database
    ZINC000005934751 ZINC
    CB4413174 ChemicalBook
    MCULE-8376228418 Mcule
    10009218 NMRShiftDB
    CHEMBL89306 ChEMBL
    16151 ChEBI
    C02274 KEGG Ligand
    50146070 BindingDB
    HY-N1926 MedChemExpress
    J36.832F Nikkaji
    DTXSID2020474 EPA CompTox Dashboard
    3630 Brenda
    The data in this table is sourced from UniChem at EBI.