Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU245901 contains the MS2 mass spectrum of Allethrin with the InChIkey ZCVAOQKBXKSDMS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
SMILES CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
InChI Key ZCVAOQKBXKSDMS-UHFFFAOYSA-N
Molecular Formula C19H26O3
Exact Mass 302.188 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-AU245901
Version
Author
Maintainer
Language
MetadataPublished 2019-04-05
Related Molecule
  • (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    34572 ChEBI
    CHEMBL1872535 ChEMBL
    C14337 KEGG Ligand
    HMDB0243551 Human Metabolome Database
    J445F Nikkaji
    0X03II877M FDA SRS
    ALLETHRIN rxnorm
    DTXSID8035180 EPA CompTox Dashboard
    11442 PubChem
    137-98-4 ACToR
    34624-48-1 ACToR
    15271612 PubChem: Thomson Pharma
    22431-63-6 ACToR
    584-79-2 ACToR
    207562-36-5 ACToR
    70062786 NMRShiftDB
    PD078874 ProbesDrugs
    DB13746 DrugBank
    CB8760113 ChemicalBook
    979222 eMolecules
    CB5760112 ChemicalBook
    CB6681269 ChemicalBook
    SCHEMBL26963 SureChEMBL
    The data in this table is sourced from UniChem at EBI.