Dataset

Methylparaben; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU237157 contains the MS2 mass spectrum of Methylparaben with the InChIkey LXCFILQKKLGQFO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
SMILES COC(=O)C1=CC=C(O)C=C1
InChI Key LXCFILQKKLGQFO-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.047 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-Athens_Univ-AU237157
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Maintainer
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MetadataPublished 2019-03-29
Related Molecule
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    Data-Source Molecule ID Data-Source
    7456 PubChem
    PD001581 ProbesDrugs
    A2I8C7HI9T FDA SRS
    99-76-3 ACToR
    14772312 PubChem: Thomson Pharma
    513564 eMolecules
    91708 Brenda
    25453 Brenda
    HMDB0032572 Human Metabolome Database
    CB0184566 ChemicalBook
    methylparaben DailyMed
    54718 Brenda
    62700 Brenda
    MTBLC31835 Metabolights
    10008850 NMRShiftDB
    SCHEMBL4440 SureChEMBL
    MCULE-5368262482 Mcule
    31835 ChEBI
    CHEMBL325372 ChEMBL
    MPB PDBe
    J3.996I Nikkaji
    6273 Guide to Pharmacology
    ZINC000000001712 ZINC
    1766 DrugCentral
    DTXSID4022529 EPA CompTox Dashboard
    HY-N0349 MedChemExpress
    E-218 clinicaltrials
    METHYLPARABEN SODIUM clinicaltrials
    METHYLPARABEN clinicaltrials
    METHYL PARAHYDROXYBENZOATE clinicaltrials
    METHYLPARABEN SODIUM rxnorm
    METHYLPARABEN rxnorm
    METHYLPARABEN DailyMed
    50209100 BindingDB
    CEBGOF CCDC
    DB14212 DrugBank
    The data in this table is sourced from UniChem at EBI.