ACCESSION: MSBNK-Athens_Univ-AU286206
RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2862

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: 151.0091848
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.130 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 152.0158
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-264b28ce37390e21d196
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -2.72
  105.0351 C7H5O+ 1 105.0335 15.73
  109.0121 C6H5S+ 1 109.0106 13.35
  124.0219 C6H6NS+ 1 124.0215 2.61
  134.0053 C7H4NS+ 1 134.0059 -4.64
  135.0079 C6[13]CH4NS+ 1 135.0098 -13.87
  135.9983 C7H4OS+ 1 135.9977 3.94
  151.0084 C7H5NOS+ 1 151.0086 -1.69
  152.0158 C7H6NOS+ 1 152.0165 -4.1
  153.0189 C6[13]CH6NOS+ 1 153.0204 -9.89
  154.0125 C7H6NO[34]S+ 1 154.0128 -2.1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.0493 2168 11
  105.0351 3360 17
  109.0121 6636 35
  124.0219 980 5
  134.0053 25868 137
  135.0079 1952 10
  135.9983 984 5
  151.0084 1028 5
  152.0158 187968 999
  153.0189 18032 95
  154.0125 7828 41
//