Dataset

Aflatoxin B1

This MassBank record with Accession MSBNK-AAFC-AC000019 contains the MS2 mass spectrum of Aflatoxin B1 with the InChIkey OQIQSTLJSLGHID-WNWIJWBNSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000019
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:26:07.067850
MetadataModified	2024-01-11T09:26:07.201974
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.