Dataset

Ochratoxin B

This MassBank record with Accession MSBNK-AAFC-AC000793 contains the MS2 mass spectrum of Ochratoxin B with the InChIkey DAEYIVCTQUFNTM-ABAIWWIYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
SMILES C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
InChI Key DAEYIVCTQUFNTM-ABAIWWIYSA-N
Molecular Formula C20H19NO6
Exact Mass 369.121 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-AC000793
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:16.726449
MetadataModified 2024-01-11T09:22:16.878960
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
20966 PubChem
70073263 NMRShiftDB
PD018461 ProbesDrugs
31430154 eMolecules
ECJ5WS94N2 FDA SRS
4825-86-9 ACToR
SCHEMBL455061 SureChEMBL
ZINC000005260598 ZINC
141524 ChEBI
MTBLC141524 Metabolights
DTXSID1075301 EPA CompTox Dashboard
CB2297543 ChemicalBook
JAZFAR CCDC
J125.924E Nikkaji
The data in this table is sourced from UniChem at EBI.