Dataset

MBDB; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA002291 contains the MS mass spectrum of MBDB with the InChIkey USWVWJSAJAEEHQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
SMILES CCC(NC)Cc(c1)cc(O2)c(OC2)c1
InChI Key USWVWJSAJAEEHQ-UHFFFAOYSA-N
Molecular Formula C12H17NO2
Exact Mass 207.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002291
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 1-(1,3-benzodioxol-5-yl)-N-methylbutan-2-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL268689 ChEMBL
    HMDB0254357 Human Metabolome Database
    E8HMQ4F9JQ FDA SRS
    J360.170F Nikkaji
    CB51096261 ChemicalBook
    124844 PubChem
    DTXSID70894039 EPA CompTox Dashboard
    15220148 PubChem: Thomson Pharma
    SCHEMBL1740907 SureChEMBL
    103818-46-8 ACToR
    PD045169 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.