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
ECJ5WS94N2 FDA SRS
4825-86-9 ACToR
PD018461 ProbesDrugs
70073263 NMRShiftDB
31430154 eMolecules
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.