Dataset

Hydrocotarnine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300933 contains the MS2 mass spectrum of Hydrocotarnine with the InChIkey XXANNZJIZQTCBP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
SMILES COC1=C2CN(C)CCC2=CC2=C1OCO2
InChI Key XXANNZJIZQTCBP-UHFFFAOYSA-N
Molecular Formula C12H15NO3
Exact Mass 221.256 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300933
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MetadataPublished 2019-03-28
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1606295 ChEMBL
    J6.709A Nikkaji
    DTXSID60203535 EPA CompTox Dashboard
    ZINC000000402960 ZINC
    92664 ChEBI
    15172156 PubChem: Thomson Pharma
    MCULE-5345347233 Mcule
    HMDB0033701 Human Metabolome Database
    1935861 eMolecules
    3646 PubChem
    70073816 NMRShiftDB
    PD014496 ProbesDrugs
    G22L6JNE61 FDA SRS
    LSM-2830 LINCS
    SCHEMBL680035 SureChEMBL
    61566-34-5 ACToR
    The data in this table is sourced from UniChem at EBI.