Dataset

Ranitidine

This MassBank record with Accession MSBNK-Athens_Univ-AU111505 contains the MS2 mass spectrum of Ranitidine with the InChIkey VMXUWOKSQNHOCA-UKTHLTGXSA-N.

Chemical Info

InChI	InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
SMILES	CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
InChI Key	VMXUWOKSQNHOCA-UKTHLTGXSA-N
Molecular Formula	C13H22N4O3S
Exact Mass	314.141 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-Athens_Univ-AU111505
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:45:43.916824
MetadataModified	2024-01-11T09:45:44.053898
MetadataPublished	2015-12-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL512	ChEMBL
8776	ChEBI
3001055	PubChem
PD009680	ProbesDrugs
14776753	PubChem: Thomson Pharma
66357-35-5	ACToR
SCHEMBL825	SureChEMBL
1234	Guide to Pharmacology
HY-B0693	MedChemExpress
LSM-42886	LINCS
229855	Brenda
50103506	BindingDB
MCULE-6666183486	Mcule
229854	Brenda
ZINC000001530728	ZINC
CB5480252	ChemicalBook
HMDB0001930	Human Metabolome Database
PA451224	PharmGKB
237183	BindingDB
The data in this table is sourced from UniChem at EBI.