Dataset

Ochratoxin B

This MassBank record with Accession MSBNK-AAFC-AC000791 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-AC000791
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:26:38.467018
MetadataModified 2024-01-11T09:26:38.628134
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
31430154 eMolecules
4825-86-9 ACToR
SCHEMBL455061 SureChEMBL
ECJ5WS94N2 FDA SRS
PD018461 ProbesDrugs
70073263 NMRShiftDB
J125.924E Nikkaji
CB2297543 ChemicalBook
JAZFAR CCDC
20966 PubChem
ZINC000005260598 ZINC
DTXSID1075301 EPA CompTox Dashboard
141524 ChEBI
MTBLC141524 Metabolights
The data in this table is sourced from UniChem at EBI.