Dataset

Butylparaben; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

This MassBank record with Accession MSBNK-CASMI_2016-SM863955 contains the MS2 mass spectrum of Butylparaben with the InChIkey QFOHBWFCKVYLES-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
SMILES CCCCOC(=O)c1ccc(O)cc1
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.094 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-CASMI_2016-SM863955
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MetadataPublished 2016-12-12
Related Molecule
  • butyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB14084 drugbank
    CHEBI:88542 chebi
    27K rcsb_pdb
    CHEMBL459008 chembl
    3647 surechembl
    7184 pubchem
    3QPI1U3FV8 fdasrs
    27K - Ideal conformer pdbe
    PD000233 probes_and_drugs
    UDOMIL CCDC
    198506 brenda
    54720 brenda
    9994 brenda
    HMDB0032575 hmdb
    Molport-002-461-924 molport
    23448 bindingdb
    The data in this table is sourced from UniChem at EBI.