Dataset

Flindersine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01239 contains the MS2 mass spectrum of Flindersine with the InChIkey PXNMNABLQWUMCX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
SMILES CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C
InChI Key PXNMNABLQWUMCX-UHFFFAOYSA-N
Molecular Formula C14H13NO2
Exact Mass 227.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01239
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MetadataPublished 2016-01-19
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
    30001542 NMRShiftDB
    MCULE-7745509945 Mcule
    ZINC000008579393 ZINC
    1235352 eMolecules
    68230 PubChem
    15245334 PubChem: Thomson Pharma
    SCHEMBL3125149 SureChEMBL
    523-64-8 ACToR
    6A8PD12CKP FDA SRS
    CHEMBL1507844 ChEMBL
    C10679 KEGG Ligand
    J11.708K Nikkaji
    DTXSID80200324 EPA CompTox Dashboard
    5094 ChEBI
    The data in this table is sourced from UniChem at EBI.