Dataset

Aflatoxin M1; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000047 contains the MS2 mass spectrum of Aflatoxin M1 with the InChIkey MJBWDEQAUQTVKK-IAGOWNOFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
InChI Key MJBWDEQAUQTVKK-IAGOWNOFSA-N
Molecular Formula C17H12O7
Exact Mass 328.058 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-AC000047
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (3R,7R)-3-hydroxy-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
    C16756 KEGG Ligand
    J5.140C Nikkaji
    CB7494530 ChemicalBook
    ZINC000000402666 ZINC
    I3020O28I3 FDA SRS
    78576 ChEBI
    15558498 PubChem
    DTXSID40891797 EPA CompTox Dashboard
    HMDB0030479 Human Metabolome Database
    MTBLC78576 Metabolights
    92319 Brenda
    60026041 NMRShiftDB
    PD133589 ProbesDrugs
    499350 eMolecules
    The data in this table is sourced from UniChem at EBI.