Dataset

Scopoletin

This MassBank record with Accession MSBNK-BS-BS003275 contains the MS mass spectrum of Scopoletin with the InChIkey RODXRVNMMDRFIK-UHFFFAOYSA-N.

InChI	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
SMILES	C(OC1=C(C(=C2C(=C1[H])C(=C(C(=O)O2)[H])[H])[H])O[H])([H])([H])[H]
InChI Key	RODXRVNMMDRFIK-UHFFFAOYSA-N
Molecular Formula	C10H8O4
Exact Mass	192.042 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003275
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:36.188319
MetadataModified	2024-01-11T12:34:36.349647
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0034344	Human Metabolome Database
17488	Rhea
MTBLC17488	Metabolights
143805	Brenda
CB5265273	ChemicalBook
105224	Brenda
1357	Brenda
41117	Brenda
SCHEMBL147702	SureChEMBL
92-61-5	ACToR
14797350	PubChem: Thomson Pharma
KLF1HS0SXJ	FDA SRS
T83	PDBe
PD001341	ProbesDrugs
60020138	NMRShiftDB
LSM-6694	LINCS
MCULE-6077230919	Mcule
5280460	PubChem
17488	ChEBI
531435	eMolecules
CHEMBL71851	ChEMBL
C01752	KEGG Ligand
HY-N0342	MedChemExpress
DTXSID0075368	EPA CompTox Dashboard
ZINC000000057733	ZINC
50156693	BindingDB
250859	Brenda
HXMCOU	CCDC
J4.658B	Nikkaji
The data in this table is sourced from UniChem at EBI.