Dataset

Butyrolactone II; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-HBM4EU-HB003940 contains the MS2 mass spectrum of Butyrolactone II with the InChIkey AEKPZNDJHWFONI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3
SMILES COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI Key AEKPZNDJHWFONI-UHFFFAOYSA-N
Molecular Formula C19H16O7
Exact Mass 356.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB003940
Version
Author
Maintainer
Language
MetadataPublished 2021-10-11
Related Molecule
  • methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1542814 chembl
    28413334 surechembl
    16745402 pubchem
    PD156264 probes_and_drugs
    Molport-001-739-419 molport
    The data in this table is sourced from UniChem at EBI.