Dataset

Butyrolactone I; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-

This MassBank record with Accession MSBNK-HBM4EU-HB003457 contains the MS2 mass spectrum of Butyrolactone I with the InChIkey NGOLMNWQNHWEKU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3
SMILES CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
InChI Key NGOLMNWQNHWEKU-UHFFFAOYSA-N
Molecular Formula C24H24O7
Exact Mass 424.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB003457
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MetadataPublished 2021-10-11
Related Molecule
  • methyl 4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    9341158 surechembl
    5235506 pubchem
    PD086743 probes_and_drugs
    129585 brenda
    The data in this table is sourced from UniChem at EBI.