ACCESSION: MSBNK-BAFG-CSL23111015970
RECORD_TITLE: 1,2-Benzisothiazol-3(2H)-one; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0iki-9000000000-c04abf3448f2941ee6a5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  35.999 0.5 31
  37.0066 3.8 241
  38.0144 2.2 139
  39.0225 8.8 559
  44.9789 1.9 120
  49.0075 0.8 50
  50.0143 6.6 419
  51.0224 15.7 999
  52.0176 0.5 31
  53.0383 1.6 101
  57.9868 0.6 38
  61.0064 1.3 82
  62.0143 4 254
  63.0226 12.5 795
  64.0175 8.2 521
  65.038 2 127
  67.9706 0.7 44
  68.9788 8.9 566
  74.0149 0.7 44
  76.0169 0.4 25
  76.0291 0.5 31
  77.0376 6 381
  80.0485 0.7 44
  80.9789 1 63
  81.9863 1.8 114
  90.0325 1.5 95
  92.9784 2.2 139
  93.9751 0.5 31
  108.0003 0.5 31
//