Dataset

Estragole; ESI-QTOF; MS2; CE: 20; [M+H]+

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT002502 contains the MS2 mass spectrum of Estragole with the InChIkey ZFMSMUAANRJZFM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES COC1C=CC(CC=C)=CC=1
InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.089 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-EPA-ENTACT_AGILENT002502
Version
Author
Maintainer
Language
MetadataPublished 2023-09-19
Related Molecule
  • 1-methoxy-4-prop-2-enylbenzene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    VUXJOO CCDC
    DTXSID0020575 EPA CompTox Dashboard
    HY-N5060 MedChemExpress
    4867 ChEBI
    ZINC000000967635 ZINC
    J5.794K Nikkaji
    8815 PubChem
    CHEMBL470671 ChEMBL
    C10452 KEGG Ligand
    PD000619 ProbesDrugs
    9NIW07V3ET FDA SRS
    50770-19-9 ACToR
    15146818 PubChem: Thomson Pharma
    SCHEMBL57204 SureChEMBL
    140-67-0 ACToR
    476230 eMolecules
    MTBLC4867 Metabolights
    CB8429687 ChemicalBook
    77010 Brenda
    32431 Brenda
    HMDB0034121 Human Metabolome Database
    10008909 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.