Dataset

Aflatoxin B1

This MassBank record with Accession MSBNK-AAFC-AC000022 contains the MS2 mass spectrum of Aflatoxin B1 with the InChIkey OQIQSTLJSLGHID-WNWIJWBNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
InChI Key OQIQSTLJSLGHID-WNWIJWBNSA-N
Molecular Formula C17H12O6
Exact Mass 312.063 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-AC000022
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:21.960896
MetadataModified 2024-01-11T09:23:22.141943
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
AFLATOXIN B1 rxnorm
229136 Brenda
229137 Brenda
105380 Brenda
105381 Brenda
120261 BindingDB
ZINC000000402671 ZINC
HY-N6615 MedChemExpress
32424 Brenda
32425 Brenda
9093 Brenda
2504 Rhea
DTXSID9020035 EPA CompTox Dashboard
DTXSID00873175 EPA CompTox Dashboard
CB5389650 ChemicalBook
MTBLC2504 Metabolights
186907 PubChem
16098354 PubChem: Thomson Pharma
16951852 PubChem: Thomson Pharma
60020897 NMRShiftDB
37337-38-5 ACToR
aflatoxin Recon
SCHEMBL126480 SureChEMBL
PD125428 ProbesDrugs
aflatoxin B1 Atlas
9N2N2Y55MH FDA SRS
AFLATM CCDC
HMDB0006552 Human Metabolome Database
J5.139J Nikkaji
CHEMBL1697694 ChEMBL
AFT PDBe
2504 ChEBI
29371273 eMolecules
476038 eMolecules
The data in this table is sourced from UniChem at EBI.