ACCESSION: MSBNK-UFZ-WANA0200213166PH
RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 1,2-Benzisothiazolinone
CH$NAME: 1,2-Benzisothiazol-3(2H)-one
CH$NAME: 1,2-benzothiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.00918478
CH$SMILES: O=C1NSC2=CC=CC=C12
CH$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: CHEBI 167099
CH$LINK: PUBCHEM CID:17520
CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16567
CH$LINK: COMPTOX DTXSID5032523

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.975 min

MS$FOCUSED_ION: BASE_PEAK 152.0169
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6690627.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0udi-0900000000-32b813f5c294621b4f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.5
  77.0385 C6H5+ 1 77.0386 -0.51
  80.0494 C5H6N+ 1 80.0495 -0.39
  90.0338 C6H4N+ 1 90.0338 0.14
  97.0107 C5H5S+ 1 97.0106 0.74
  105.0335 C7H5O+ 1 105.0335 0.51
  106.9951 C6H3S+ 1 106.995 1.33
  109.0107 C6H5S+ 1 109.0106 0.25
  124.0216 C6H6NS+ 1 124.0215 0.06
  134.006 C7H4NS+ 1 134.0059 0.41
  135.998 C7H4OS+ 1 135.9977 1.68
  152.0165 C7H6NOS+ 1 152.0165 0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0385 1842.3 1
  77.0385 7037.5 3
  80.0494 42772.4 23
  90.0338 6101.7 3
  97.0107 4317.6 2
  105.0335 212117.3 118
  106.9951 2184.4 1
  109.0107 379976.3 212
  124.0216 16964.5 9
  134.006 300867.1 168
  135.998 4122.3 2
  152.0165 1782980 999
//