ACCESSION: MSBNK-UFZ-WANA0200237762PH
RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0zfr-0900000000-86ee7ca807ba8b5bc33c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.42
  65.0386 C5H5+ 1 65.0386 -0.33
  77.0387 C6H5+ 1 77.0386 1.07
  80.0496 C5H6N+ 1 80.0495 1.23
  90.034 C6H4N+ 1 90.0338 1.58
  92.0497 C6H6N+ 1 92.0495 2.19
  97.0108 C5H5S+ 1 97.0106 1.53
  105.0337 C7H5O+ 1 105.0335 2.04
  106.9952 C6H3S+ 1 106.995 1.98
  108.0024 C6H4S+ 1 108.0028 -3.55
  109.0108 C6H5S+ 1 109.0106 1.72
  119.0367 C7H5NO+ 1 119.0366 1.31
  124.0217 C6H6NS+ 1 124.0215 1.29
  132.9984 C7H3NS+ 1 132.9981 2.81
  134.0061 C7H4NS+ 1 134.0059 1.89
  135.998 C7H4OS+ 1 135.9977 1.9
  152.0167 C7H6NOS+ 1 152.0165 1.54
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.0228 1600.3 1
  65.0386 4407.6 3
  77.0387 20994.2 16
  80.0496 83854.2 65
  90.034 24254.5 18
  92.0497 1762.2 1
  97.0108 7586.1 5
  105.0337 323209.1 251
  106.9952 8705.6 6
  108.0024 1312.8 1
  109.0108 464529.6 361
  119.0367 2108.7 1
  124.0217 18194.2 14
  132.9984 1591.7 1
  134.0061 460145.1 358
  135.998 7470 5
  152.0167 1282373.8 999
//