ACCESSION: MSBNK-Eawag-EA030113
RECORD_TITLE: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 301

CH$NAME: Benzisothiazolone (BIT)
CH$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: 151.0092
CH$SMILES: c12c(cccc2)s[nH]c1=O
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0163
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0pc0-0900000000-49abb2d565c6ffcf0b95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.67
  68.9793 C3HS+ 1 68.9793 -0.4
  77.0386 C6H5+ 1 77.0386 0.43
  80.0495 C5H6N+ 1 80.0495 0.93
  81.0335 C5H5O+ 1 81.0335 0.6
  90.0339 C6H4N+ 1 90.0338 0.6
  92.9793 C5HS+ 1 92.9793 -0.19
  97.0107 C5H5S+ 1 97.0106 0.64
  105.0336 C7H5O+ 1 105.0335 0.85
  106.9951 C6H3S+ 1 106.995 0.68
  108.003 C6H4S+ 1 108.0028 1.74
  109.0108 C6H5S+ 1 109.0106 0.94
  119.0368 C7H5NO+ 1 119.0366 1.72
  124.0216 C6H6NS+ 1 124.0215 0.75
  132.9982 C7H3NS+ 1 132.9981 1.04
  134.006 C7H4NS+ 1 134.0059 0.85
  135.0013 C6H3N2S+ 1 135.0011 1.14
  135.9978 C7H4OS+ 1 135.9977 0.76
  152.0166 C7H6NOS+ 1 152.0165 0.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0386 104068.5 10
  63.0229 116102.5 11
  65.0386 142897.9 13
  68.9793 27633 2
  77.0386 247498.3 23
  80.0495 1252418.2 121
  81.0335 31690.3 3
  90.0339 1023886.4 99
  92.9793 35270.8 3
  97.0107 160277.4 15
  105.0336 5040487.5 488
  106.9951 296917.7 28
  108.003 52478.9 5
  109.0108 6645231.4 643
  119.0368 20249.6 1
  124.0216 216310.4 20
  132.9982 96269.9 9
  134.006 8227591 796
  135.0013 69730.5 6
  135.9978 171653.4 16
  152.0166 10316729.6 999
//