Dataset

Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA030104 contains the MS2 mass spectrum of Benzisothiazolone (BIT) with the InChIkey DMSMPAJRVJJAGA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
SMILES c12c(cccc2)s[nH]c1=O
InChI Key DMSMPAJRVJJAGA-UHFFFAOYSA-N
Molecular Formula C7H5NOS
Exact Mass 151.009 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-Eawag-EA030104
Version
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Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • 1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    167099 ChEBI
    CHEMBL297304 ChEMBL
    1,2-BENZISOTHIAZOLINE-3-ONE rxnorm
    DTXSID5032523 EPA CompTox Dashboard
    46658 BindingDB
    J7.640F Nikkaji
    BZITHO CCDC
    10023846 NMRShiftDB
    17520 PubChem
    15219248 PubChem: Thomson Pharma
    HRA0F1A4R3 FDA SRS
    SCHEMBL26078 SureChEMBL
    101964-01-6 ACToR
    521541 eMolecules
    30424246 eMolecules
    CB1496512 ChemicalBook
    201997 Brenda
    147375 Brenda
    ZINC000002581983 ZINC
    HMDB0034413 Human Metabolome Database
    MCULE-3257757873 Mcule
    The data in this table is sourced from UniChem at EBI.