Dataset

Psoralen

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00655 contains the MS2 mass spectrum of Psoralen with the InChIkey ZCCUUQDIBDJBTK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
SMILES	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
InChI Key	ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Molecular Formula	C11H6O3
Exact Mass	186.032 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00655
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:25:07.815425
MetadataModified	2024-01-11T22:25:08.006066
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C09305	KEGG Ligand
CHEMBL164660	ChEMBL
7604	Brenda
531186	eMolecules
MTBLC27616	Metabolights
HMDB0034272	Human Metabolome Database
CB3181900	ChemicalBook
27616	Rhea
ZINC000000120283	ZINC
50331544	BindingDB
FICUSIN	rxnorm
DTXSID00216205	EPA CompTox Dashboard
HY-N0053	MedChemExpress
246262	Brenda
MCULE-2236160968	Mcule
PSORALEN	clinicaltrials
6199	PubChem
PD012057	ProbesDrugs
KTZ7ZCN2EX	FDA SRS
15219767	PubChem: Thomson Pharma
SCHEMBL17835	SureChEMBL
66-97-7	ACToR
DB18665	DrugBank
FURCOU	CCDC
J2.363I	Nikkaji
27616	ChEBI
10017714	NMRShiftDB
The data in this table is sourced from UniChem at EBI.