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
    229736 Brenda
    229737 Brenda
    50485598 BindingDB
    JAZDUJ CCDC
    DTXSID7021073 EPA CompTox Dashboard
    4672 Guide to Pharmacology
    J1.519I Nikkaji
    MCULE-3363875457 Mcule
    CHEMBL589366 ChEMBL
    7719 ChEBI
    C09955 KEGG Ligand
    442530 PubChem
    PD019288 ProbesDrugs
    16490396 PubChem: Thomson Pharma
    LSM-5521 LINCS
    303-47-9 ACToR
    1779SX6LUY FDA SRS
    499362 eMolecules
    26757802 eMolecules
    97U PDBe
    ZINC000003861782 ZINC
    HMDB0029399 Human Metabolome Database
    MTBLC7719 Metabolights
    SCHEMBL15105 SureChEMBL
    10119420 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.