Dataset

Aristolochic acid B

This MassBank record with Accession MSBNK-RIKEN-PR301008 contains the MS2 mass spectrum of Aristolochic acid B with the InChIkey MEEXETVZNQYRSP-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
SMILES	OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=CC=C21)N(=O)=O
InChI Key	MEEXETVZNQYRSP-UHFFFAOYSA-N
Molecular Formula	C16H9NO6
Exact Mass	311.249 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301008
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:37:15.109789
MetadataModified	2025-02-09T18:26:29.608076
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL571697	SureChEMBL
CB4257035	ChemicalBook
ZINC000002383163	ZINC
475-80-9	ACToR
BB72D5PU2Y	FDA SRS
MTBLC194149	Metabolights
194149	ChEBI
PD086874	ProbesDrugs
GOR	PDBe
60028027	NMRShiftDB
14999397	PubChem: Thomson Pharma
108168	PubChem
8193990	eMolecules
CHEMBL602280	ChEMBL
50306854	BindingDB
HMDB0248599	Human Metabolome Database
DTXSID00197166	EPA CompTox Dashboard
MCULE-2320645937	Mcule
HY-N0511	MedChemExpress
The data in this table is sourced from UniChem at EBI.