ACCESSION: MSBNK-Eawag-EA030112
RECORD_TITLE: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-c9012f68e08cd52133b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  65.0386 C5H5+ 1 65.0386 0.36
  77.0386 C6H5+ 1 77.0386 0.82
  80.0495 C5H6N+ 1 80.0495 0.8
  90.0339 C6H4N+ 1 90.0338 0.94
  97.0108 C5H5S+ 1 97.0106 1.47
  105.0336 C7H5O+ 1 105.0335 0.66
  106.995 C6H3S+ 1 106.995 0.4
  109.0107 C6H5S+ 1 109.0106 0.76
  124.0216 C6H6NS+ 1 124.0215 0.75
  134.006 C7H4NS+ 1 134.0059 0.62
  135.0015 C6H3N2S+ 1 135.0011 2.48
  135.9978 C7H4OS+ 1 135.9977 0.61
  152.0166 C7H6NOS+ 1 152.0165 0.78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0385 23224 1
  65.0386 42581.4 1
  77.0386 73431 3
  80.0495 723891.2 32
  90.0339 185174.2 8
  97.0108 79794 3
  105.0336 3932037.4 173
  106.995 57360.1 2
  109.0107 6545657 289
  124.0216 223891.7 9
  134.006 6304548.2 278
  135.0015 25095.7 1
  135.9978 97728.4 4
  152.0166 22592953.9 999
//