Dataset

BENZYL TIGLATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006843 contains the MS mass spectrum of BENZYL TIGLATE with the InChIkey QRGSTISKDZCDHV-XCVCLJGOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
SMILES CC=C(C)C(=O)OCc(c1)cccc1
InChI Key QRGSTISKDZCDHV-XCVCLJGOSA-N
Molecular Formula C12H14O2
Exact Mass 190.099 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-Fac_Eng_Univ_Tokyo-JP006843
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB9308682 ChemicalBook
    ZINC000001695462 ZINC
    J333.293D Nikkaji
    CHEMBL3186295 ChEMBL
    DTXSID3047130 EPA CompTox Dashboard
    J184.208K Nikkaji
    60018912 NMRShiftDB
    187225 ChEBI
    SCHEMBL873995 SureChEMBL
    67UEP899RR FDA SRS
    37526-88-8 ACToR
    67674-41-3 ACToR
    16179262 PubChem: Thomson Pharma
    595935 eMolecules
    250096 PubChem
    HMDB0032177 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.