ACCESSION: MSBNK-BAFG-CSL23111015979
RECORD_TITLE: 1,2-Benzisothiazol-3(2H)-one; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01tc-9100000000-06951979ddbdee03a745
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0066 1.3 33
  38.0146 1 25
  39.0225 7.2 185
  44.9791 1.1 28
  50.0145 1.9 48
  51.0224 10.1 260
  53.0377 4.4 113
  62.0144 1.4 36
  63.0223 20.8 535
  64.0175 7.1 182
  65.0382 11.1 285
  68.9785 5.8 149
  76.0303 0.8 20
  77.0379 38.8 999
  80.0486 7.9 203
  80.9794 0.4 10
  81.986 2 51
  82.9937 0.5 12
  90.033 21.5 553
  92.9785 2.5 64
  97.01 0.8 20
  105.0326 3.6 92
  105.0439 0.6 15
  106.9944 5.1 131
  108.0016 4.1 105
  109.0096 5.5 141
  132.996 3.2 82
  134.0048 6.8 175
  152.0151 0.7 18
//