Dataset

Ochratoxin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000795 contains the MS2 mass spectrum of Ochratoxin B with the InChIkey DAEYIVCTQUFNTM-ABAIWWIYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
SMILES C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
InChI Key DAEYIVCTQUFNTM-ABAIWWIYSA-N
Molecular Formula C20H19NO6
Exact Mass 369.121 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-AC000795
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MetadataPublished 2017-07-07
Related Molecule
  • (2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:141524 chebi
    455061 surechembl
    20966 pubchem
    ECJ5WS94N2 fdasrs
    PD018461 probes_and_drugs
    JAZFAR CCDC
    Molport-005-944-453 molport
    The data in this table is sourced from UniChem at EBI.