Dataset

Scopoletin

This MassBank record with Accession MSBNK-BS-BS003273 contains the MS2 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-BS003273
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:40:03.864681
MetadataModified	2024-01-11T12:40:04.056176
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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