ACCESSION: MSBNK-BAFG-CSL23111015978
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$SPLASH: splash10-0a7l-9600000000-8d8233761bc213dde01e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0061 0.6 15
  39.0228 2.5 63
  44.9788 0.4 10
  50.0148 0.5 12
  51.0221 3.9 99
  53.0381 3.4 86
  62.0144 0.5 12
  63.0224 11.7 298
  64.0176 2.7 68
  65.038 10.8 275
  68.9793 2.4 61
  76.03 0.5 12
  77.0381 39.2 999
  80.0489 13.8 351
  81.9864 0.8 20
  82.9946 0.6 15
  90.0333 27.3 695
  91.041 0.5 12
  92.9794 2 50
  97.0095 1.3 33
  105.0324 14.2 361
  106.9939 8.6 219
  108.0014 3.3 84
  109.0101 21.9 558
  132.9973 2.4 61
  134.005 27.7 705
  135.997 1 25
  152.016 7.7 196
//