Dataset

Sphinganine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N109012_E098 contains the MS2 mass spectrum of Sphinganine with the InChIkey OTKJDMGTUTTYMP-ZWKOTPCHSA-N.

Chemical Info

InChI	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
SMILES	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChI Key	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Molecular Formula	C18H39NO2
Exact Mass	301.298 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N109012_E098
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:20.172944
MetadataModified	2024-01-11T09:30:20.366988
MetadataPublished	2022-04-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
LMSP01020001	LipidMaps
ZINC000008036012	ZINC
HY-W019838	MedChemExpress
191009	Brenda
SPHINGANINE	rxnorm
50244355	BindingDB
CB6139144	ChemicalBook
MTBLC16566	Metabolights
LSM-45620	LINCS
HMDB0000269	Human Metabolome Database
123148	Brenda
50682	Brenda
8585	Brenda
104487	Brenda
4004	Brenda
2221	Brenda
141137	Brenda
104077	Brenda
91486	PubChem
60020546	NMRShiftDB
PD019967	ProbesDrugs
CB42130435	ChemicalBook
YT0ZSD64HM	FDA SRS
764-22-7	ACToR
16241833	PubChem: Thomson Pharma
15419584	PubChem: Thomson Pharma
SCHEMBL40592	SureChEMBL
J14.383I	Nikkaji
CHEMBL448741	ChEMBL
16566	ChEBI
2453	Guide to Pharmacology
C00836	KEGG Ligand
1934538	eMolecules
The data in this table is sourced from UniChem at EBI.