Dataset

Ochratoxin A

This MassBank record with Accession MSBNK-AAFC-AC000205 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-AC000205
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:25:56.214065
MetadataModified 2024-01-11T09:25:56.354314
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
499362 eMolecules
26757802 eMolecules
97U PDBe
442530 PubChem
PD019288 ProbesDrugs
16490396 PubChem: Thomson Pharma
LSM-5521 LINCS
303-47-9 ACToR
1779SX6LUY FDA SRS
J1.519I Nikkaji
10119420 NMRShiftDB
JAZDUJ CCDC
4672 Guide to Pharmacology
SCHEMBL15105 SureChEMBL
HMDB0029399 Human Metabolome Database
MTBLC7719 Metabolights
ZINC000003861782 ZINC
229736 Brenda
DTXSID7021073 EPA CompTox Dashboard
229737 Brenda
50485598 BindingDB
MCULE-3363875457 Mcule
The data in this table is sourced from UniChem at EBI.