Dataset

Ochratoxin A

This MassBank record with Accession MSBNK-Athens_Univ-AU596600 contains the MS2 mass spectrum of Ochratoxin A with the InChIkey RWQKHEORZBHNRI-UHFFFAOYSA-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)
SMILES CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
InChI Key RWQKHEORZBHNRI-UHFFFAOYSA-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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU596600
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:41:24.136133
MetadataModified 2025-02-08T19:11:36.594267
MetadataPublished 2020-04-11
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
31451-62-4 ACToR
SCHEMBL5110182 SureChEMBL
PD024953 ProbesDrugs
70073265 NMRShiftDB
4580 PubChem
HMDB0248107 Human Metabolome Database
J3.152.375C Nikkaji
The data in this table is sourced from UniChem at EBI.