Dataset

Scopoletin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00378 contains the MS2 mass spectrum of Scopoletin with the InChIkey RODXRVNMMDRFIK-UHFFFAOYSA-N.

Chemical Info

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	COC1=C(C=C2C(=C1)C=CC(=O)O2)O
InChI Key	RODXRVNMMDRFIK-UHFFFAOYSA-N
Molecular Formula	C10H8O4
Exact Mass	192.042 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-BML00378
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:25:17.666705
MetadataModified	2024-01-11T22:25:17.838550
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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