Dataset

Sanguinarine

This MassBank record with Accession MSBNK-RIKEN-PR301665 contains the MS2 mass spectrum of Sanguinarine with the InChIkey INVGWHRKADIJHF-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
SMILES	C[N+]1=CC2=C3OCOC3=CC=C2C2=C1C1=CC3=C(OCO3)C=C1C=C2
InChI Key	INVGWHRKADIJHF-UHFFFAOYSA-N
Molecular Formula	[C20H14NO4]+
Exact Mass	332.335 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-PR301665
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:40:45.780886
MetadataModified	2025-02-09T17:52:50.969101
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5154	PubChem
60026146	NMRShiftDB
PD014367	ProbesDrugs
AV9VK043SS	FDA SRS
14851081	PubChem: Thomson Pharma
SCHEMBL123241	SureChEMBL
2447-54-3	ACToR
LSM-6639	LINCS
1935983	eMolecules
MTBLC17183	Metabolights
CB7854923	ChemicalBook
17183	Rhea
HMDB0029367	Human Metabolome Database
C06162	KEGG Ligand
SAU	PDBe
17183	ChEBI
CHEMBL417799	ChEMBL
235907	Brenda
SANGUINARINE	rxnorm
HY-N0052	MedChemExpress
25525	BindingDB
ZINC000000000706	ZINC
J7.576K	Nikkaji
DTXSID0045204	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.