Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000652 contains the MS2 mass spectrum of Patulin with the InChIkey ZRWPUFFVAOMMNM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
SMILES C1C=C2C(=CC(=O)O2)C(O1)O
InChI Key ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Molecular Formula C7H6O4
Exact Mass 154.027 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-AC000652
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0034299 Human Metabolome Database
    MTBLC74926 Metabolights
    213005 Brenda
    74926 ChEBI
    4696 PubChem
    60033108 NMRShiftDB
    14772340 PubChem: Thomson Pharma
    149-29-1 ACToR
    SCHEMBL29056 SureChEMBL
    PD019336 ProbesDrugs
    474222 eMolecules
    C16748 KEGG Ligand
    CHEMBL294018 ChEMBL
    85197632 PubChem: Drugs of the Future
    CB5780754 ChemicalBook
    J2.963G Nikkaji
    HY-N6779 MedChemExpress
    95X2BV4W8R FDA SRS
    50158841 BindingDB
    74926 Rhea
    DTXSID2021101 EPA CompTox Dashboard
    DB15586 DrugBank
    The data in this table is sourced from UniChem at EBI.