Dataset

Sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N109006_FB57 contains the MS2 mass spectrum of Sphinganine with the InChIkey OTKJDMGTUTTYMP-ZWKOTPCHSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N109006_FB57
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MetadataPublished 2022-04-07
Related Molecule
  • (2S,3R)-2-aminooctadecane-1,3-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    91486 PubChem
    60020546 NMRShiftDB
    PD019967 ProbesDrugs
    CB42130435 ChemicalBook
    YT0ZSD64HM FDA SRS
    764-22-7 ACToR
    16241833 PubChem: Thomson Pharma
    15419584 PubChem: Thomson Pharma
    1934538 eMolecules
    SCHEMBL40592 SureChEMBL
    4004 Brenda
    104487 Brenda
    8585 Brenda
    50682 Brenda
    123148 Brenda
    HMDB0000269 Human Metabolome Database
    LSM-45620 LINCS
    ZINC000008036012 ZINC
    MTBLC16566 Metabolights
    104077 Brenda
    141137 Brenda
    2221 Brenda
    SPHINGANINE rxnorm
    HY-W019838 MedChemExpress
    LMSP01020001 LipidMaps
    J14.383I Nikkaji
    50244355 BindingDB
    191009 Brenda
    CB6139144 ChemicalBook
    16566 ChEBI
    2453 Guide to Pharmacology
    C00836 KEGG Ligand
    CHEMBL448741 ChEMBL
    The data in this table is sourced from UniChem at EBI.