Dataset

Aflatoxin B1; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000023 contains the MS2 mass spectrum of Aflatoxin B1 with the InChIkey OQIQSTLJSLGHID-WNWIJWBNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
InChI Key OQIQSTLJSLGHID-WNWIJWBNSA-N
Molecular Formula C17H12O6
Exact Mass 312.063 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-AC000023
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:2504 chebi
    AFT rcsb_pdb
    CHEMBL1697694 chembl
    126480 surechembl
    29370340 surechembl
    186907 pubchem
    9N2N2Y55MH fdasrs
    PD125428 probes_and_drugs
    AFLATM CCDC
    105380 brenda
    105381 brenda
    229136 brenda
    229137 brenda
    32424 brenda
    32425 brenda
    9093 brenda
    HMDB0006552 hmdb
    120261 bindingdb
    The data in this table is sourced from UniChem at EBI.