Dataset

Penicillic Acid; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000667 contains the MS2 mass spectrum of Penicillic Acid with the InChIkey VOUGEZYPVGAPBB-XQRVVYSFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-
SMILES CC(=C)C(=O)/C(=C/C(=O)O)/OC
InChI Key VOUGEZYPVGAPBB-XQRVVYSFSA-N
Molecular Formula C8H10O4
Exact Mass 170.058 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000667
Version
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000001854717 ZINC
    HY-N6777 MedChemExpress
    J3.919E Nikkaji
    SCHEMBL8050382 SureChEMBL
    CB0338325 ChemicalBook
    70003962 NMRShiftDB
    PD125420 ProbesDrugs
    1268111 PubChem
    The data in this table is sourced from UniChem at EBI.