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
    20966 PubChem
    ECJ5WS94N2 FDA SRS
    4825-86-9 ACToR
    PD018461 ProbesDrugs
    70073263 NMRShiftDB
    31430154 eMolecules
    SCHEMBL455061 SureChEMBL
    141524 ChEBI
    MTBLC141524 Metabolights
    CB2297543 ChemicalBook
    JAZFAR CCDC
    DTXSID1075301 EPA CompTox Dashboard
    J125.924E Nikkaji
    ZINC000005260598 ZINC
    The data in this table is sourced from UniChem at EBI.