Dataset

Pratol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003648 contains the MS2 mass spectrum of Pratol with the InChIkey SQVXWIUVAILQRH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
SMILES C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H]
InChI Key SQVXWIUVAILQRH-UHFFFAOYSA-N
Molecular Formula C16H12O4
Exact Mass 268.074 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-BS-BS003648
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Maintainer
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MetadataPublished 2017-12-01
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
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    92088 Brenda
    ZINC000005733557 ZINC
    5320693 PubChem
    60025685 NMRShiftDB
    PD120291 ProbesDrugs
    14972131 PubChem: Thomson Pharma
    487-24-1 ACToR
    SCHEMBL534596 SureChEMBL
    15W PDBe
    737233 eMolecules
    CHEMBL16751 ChEMBL
    246249 Brenda
    MCULE-4757451306 Mcule
    DTXSID20197587 EPA CompTox Dashboard
    85573 BindingDB
    J94.480G Nikkaji
    The data in this table is sourced from UniChem at EBI.