Dataset

Benzethonium; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU284002 contains the MS2 mass spectrum of Benzethonium with the InChIkey SIYLLGKDQZGJHK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
SMILES CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1
InChI Key SIYLLGKDQZGJHK-UHFFFAOYSA-N
Molecular Formula [C27H42NO2]+
Exact Mass 412.322 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-AU284002
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60046193 NMRShiftDB
    PD013208 ProbesDrugs
    1VU15B70BP FDA SRS
    LSM-5804 LINCS
    10172-60-8 ACToR
    SCHEMBL122985 SureChEMBL
    14855479 PubChem: Thomson Pharma
    2335 PubChem
    DB11125 DrugBank
    benzethonium DailyMed
    MCULE-7555832890 Mcule
    J193.052D Nikkaji
    KENTUT CCDC
    50203812 BindingDB
    BENZETHONIUM DailyMed
    BENZETHONIUM CHLORIDE rxnorm
    BENZETHONIUM rxnorm
    NEOSTELIN GREEN clinicaltrials
    94725 ChEBI
    DTXSID5046984 EPA CompTox Dashboard
    3018 DrugCentral
    ZINC000001571009 ZINC
    CHEMBL1182210 ChEMBL
    The data in this table is sourced from UniChem at EBI.