Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000211 contains the MS2 mass spectrum of Ochratoxin A with the InChIkey RWQKHEORZBHNRI-BMIGLBTASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
SMILES C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl
InChI Key RWQKHEORZBHNRI-BMIGLBTASA-N
Molecular Formula C20H18ClNO6
Exact Mass 403.082 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-AC000211
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MetadataPublished 2017-07-07
Related Molecule
  • (2S)-2-[[(3R)-5-chloro-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:7719 chebi
    97U rcsb_pdb
    CHEMBL589366 chembl
    15105 surechembl
    29356553 surechembl
    442530 pubchem
    1779SX6LUY fdasrs
    PD019288 probes_and_drugs
    JAZDUJ CCDC
    229736 brenda
    229737 brenda
    HMDB0029399 hmdb
    Molport-001-739-782 molport
    50485598 bindingdb
    The data in this table is sourced from UniChem at EBI.