Dataset

Stipitatic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000230 contains the MS2 mass spectrum of Stipitatic acid with the InChIkey ZGKNMKBZOSTFCB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)
SMILES C1=C(C=C(C(=CC1=O)O)O)C(=O)O
InChI Key ZGKNMKBZOSTFCB-UHFFFAOYSA-N
Molecular Formula C8H6O5
Exact Mass 182.022 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-AC000230
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    20501 PubChem
    4440-39-5 ACToR
    70102819 NMRShiftDB
    J3.533.325H Nikkaji
    116817 Brenda
    The data in this table is sourced from UniChem at EBI.