Dataset

Ochratoxin A

This MassBank record with Accession MSBNK-AAFC-AC000209 contains the MS2 mass spectrum of Ochratoxin A with the InChIkey RWQKHEORZBHNRI-BMIGLBTASA-N.

Chemical Info

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-AC000209
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:45.096091
MetadataModified 2024-01-11T09:22:45.259173
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL589366 ChEMBL
7719 ChEBI
C09955 KEGG Ligand
229736 Brenda
229737 Brenda
50485598 BindingDB
MCULE-3363875457 Mcule
JAZDUJ CCDC
ZINC000003861782 ZINC
4672 Guide to Pharmacology
J1.519I Nikkaji
DTXSID7021073 EPA CompTox Dashboard
HMDB0029399 Human Metabolome Database
MTBLC7719 Metabolights
PD019288 ProbesDrugs
1779SX6LUY FDA SRS
16490396 PubChem: Thomson Pharma
303-47-9 ACToR
LSM-5521 LINCS
499362 eMolecules
26757802 eMolecules
97U PDBe
10119420 NMRShiftDB
SCHEMBL15105 SureChEMBL
442530 PubChem
The data in this table is sourced from UniChem at EBI.