ACCESSION: MSBNK-BAFG-CSL23111015976
RECORD_TITLE: 1,2-Benzisothiazol-3(2H)-one; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0w2i-9000000000-e48ab762a3315a95010c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  35.9988 1.1 82
  37.007 4.9 365
  38.0147 2.7 201
  39.0225 7 521
  43.9711 0.4 29
  44.0128 0.5 37
  44.9785 1.9 141
  49.0064 1.5 111
  50.0144 9.1 678
  51.0225 13.4 999
  52.0186 0.6 44
  53.0381 0.5 37
  56.9786 0.4 29
  57.9861 0.7 52
  61.0065 1.5 111
  62.0147 5.5 410
  63.023 6.7 499
  64.0177 5.3 395
  65.0376 0.6 44
  67.9699 1.2 89
  68.9787 8.5 633
  74.0147 1 74
  76.0179 0.6 44
  77.038 2.2 164
  80.9779 0.6 44
  81.9865 1.3 96
  91.9719 0.5 37
  92.9783 1.8 134
  93.9756 0.6 44
//