Dataset

Primaquine

This MassBank record with Accession MSBNK-Fiocruz-FIO00460 contains the MS2 mass spectrum of Primaquine with the InChIkey INDBQLZJXZLFIT-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
SMILES	NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
InChI Key	INDBQLZJXZLFIT-UHFFFAOYSA-N
Molecular Formula	C15H21N3O
Exact Mass	259.168 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00460
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:38:18.724136
MetadataModified	2024-01-11T16:38:18.904426
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
LSM-1649	LINCS
PD009815	ProbesDrugs
70103121	NMRShiftDB
14798934	PubChem: Thomson Pharma
PA451103	PharmGKB
90-34-6	ACToR
SCHEMBL22207	SureChEMBL
4908	PubChem
8405	ChEBI
MCULE-1557087031	Mcule
5715	Brenda
CB0875785	ChemicalBook
9952	Guide to Pharmacology
primaquine	DailyMed
83785	Brenda
HMDB0015219	Human Metabolome Database
1077024	eMolecules
PRIMAQUINE	DailyMed
J4.316H	Nikkaji
PRIMAQUINE PHOSPHATE	rxnorm
PRIMAQUINE	rxnorm
PRIMAQUINE	clinicaltrials
71542	BindingDB
MVR3634GX1	FDA SRS
229812	Brenda
229813	Brenda
239398	Brenda
PRIMAQUINE PHOSPHATE	clinicaltrials
NEO-QUIPENYL	clinicaltrials
PRIMAQUINE DIPHOSPHATE	clinicaltrials
2266	DrugCentral
DTXSID8023509	EPA CompTox Dashboard
DB01087	DrugBank
CHEMBL506	ChEMBL
C07627	KEGG Ligand
The data in this table is sourced from UniChem at EBI.