Dataset

Benzothiazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF420803 contains the MS2 mass spectrum of Benzothiazole with the InChIkey IOJUPLGTWVMSFF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
SMILES S1C=NC2=CC=CC=C12
InChI Key IOJUPLGTWVMSFF-UHFFFAOYSA-N
Molecular Formula C7H5NS
Exact Mass 135.014 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-UFZ-UF420803
Version
Author
Maintainer
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MetadataPublished 2017-01-05
Related Molecule
  • 1,3-benzothiazole
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID7024586 EPA CompTox Dashboard
    AYUMEN CCDC
    HY-W012634 MedChemExpress
    50444460 BindingDB
    ZINC000000019726 ZINC
    J40.177C Nikkaji
    CHEMBL510309 ChEMBL
    45993 ChEBI
    HMDB0032930 Human Metabolome Database
    177162 Brenda
    CB1720657 ChemicalBook
    MTBLC45993 Metabolights
    MCULE-5257468117 Mcule
    SCHEMBL8430 SureChEMBL
    10023372 NMRShiftDB
    7222 PubChem
    PD158294 ProbesDrugs
    G5BW2593EP FDA SRS
    15363581 PubChem: Thomson Pharma
    128366-28-9 ACToR
    95-16-9 ACToR
    477688 eMolecules
    The data in this table is sourced from UniChem at EBI.