Dataset

Citrinin

This MassBank record with Accession MSBNK-NaToxAq-NA001834 contains the MS2 mass spectrum of Citrinin with the InChIkey CQIUKKVOEOPUDV-IYSWYEEDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
SMILES C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
InChI Key CQIUKKVOEOPUDV-IYSWYEEDSA-N
Molecular Formula C13H14O5
Exact Mass 250.084 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-NaToxAq-NA001834
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:15:54.967763
MetadataModified 2025-02-09T17:10:57.409600
MetadataPublished 2019-07-31
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J1.573C Nikkaji
KOSLOW CCDC
C16765 KEGG Ligand
48707 ChEBI
CHEMBL510139 ChEMBL
CB3190931 ChemicalBook
DTXSID8020333 EPA CompTox Dashboard
HMDB0041857 Human Metabolome Database
MTBLC48707 Metabolights
ZINC000019795941 ZINC
PD002155 ProbesDrugs
80024976 NMRShiftDB
16217037 PubChem: Thomson Pharma
SCHEMBL157775 SureChEMBL
3S697X6SNZ FDA SRS
474370 eMolecules
The data in this table is sourced from UniChem at EBI.