ACCESSION: MSBNK-BAFG-CSL23111015975
RECORD_TITLE: 1,2-Benzisothiazol-3(2H)-one; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 1,2-Benzisothiazol-3(2H)-one
CH$COMPOUND_CLASS: Antimicrobial
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2
CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
CH$LINK: CAS 2634-33-5
CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.233 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a7l-9500000000-dd9477e4dc0346f1c3ca
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0072 0.7 24
  39.0224 3 102
  44.9786 0.4 13
  50.0146 1.2 41
  51.0223 5.4 185
  53.0379 2.6 89
  62.0145 0.8 27
  63.0224 11.9 408
  64.0179 3.5 120
  65.0378 7.7 264
  68.9785 2.7 92
  76.0302 0.6 20
  77.0379 29.1 999
  80.0487 9.7 333
  81.9862 0.8 27
  90.033 18.9 648
  91.0423 0.5 17
  92.9784 1 34
  97.0097 1 34
  105.0329 10.3 353
  106.994 5.5 188
  108.0018 2.8 96
  109.0097 15.9 545
  132.9978 1.9 65
  134.0049 20.5 703
  135.9966 0.8 27
  152.0155 6.8 233
//