Dataset

Aflatoxin B1; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000020 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-AC000020
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
    32425 Brenda
    9093 Brenda
    105380 Brenda
    105381 Brenda
    229136 Brenda
    229137 Brenda
    AFLATOXIN B1 rxnorm
    HMDB0006552 Human Metabolome Database
    32424 Brenda
    AFLATM CCDC
    HY-N6615 MedChemExpress
    120261 BindingDB
    ZINC000000402671 ZINC
    J5.139J Nikkaji
    CB5389650 ChemicalBook
    CHEMBL1697694 ChEMBL
    AFT PDBe
    2504 ChEBI
    186907 PubChem
    60020897 NMRShiftDB
    PD125428 ProbesDrugs
    aflatoxin B1 Atlas
    9N2N2Y55MH FDA SRS
    SCHEMBL126480 SureChEMBL
    aflatoxin Recon
    37337-38-5 ACToR
    16951852 PubChem: Thomson Pharma
    16098354 PubChem: Thomson Pharma
    29371273 eMolecules
    476038 eMolecules
    MTBLC2504 Metabolights
    DTXSID00873175 EPA CompTox Dashboard
    DTXSID9020035 EPA CompTox Dashboard
    2504 Rhea
    The data in this table is sourced from UniChem at EBI.