ACCESSION: MSBNK-Eawag-EA030106
RECORD_TITLE: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-0udi-0900000000-046d83d39d95ff31a8b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  65.0388 C5H5+ 1 65.0386 3.59
  77.0387 C6H5+ 1 77.0386 0.95
  80.0495 C5H6N+ 1 80.0495 0.43
  90.0339 C6H4N+ 1 90.0338 1.27
  97.0106 C5H5S+ 1 97.0106 -0.39
  105.0335 C7H5O+ 1 105.0335 -0.01
  106.9949 C6H3S+ 1 106.995 -0.82
  109.0106 C6H5S+ 1 109.0106 -0.07
  124.0216 C6H6NS+ 1 124.0215 0.67
  134.0059 C7H4NS+ 1 134.0059 -0.12
  135.9978 C7H4OS+ 1 135.9977 0.39
  152.0164 C7H6NOS+ 1 152.0165 -0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 53051.1 1
  65.0388 83124 2
  77.0387 156846.9 4
  80.0495 1353170.8 36
  90.0339 443161.5 11
  97.0106 178440.4 4
  105.0335 6556153.9 175
  106.9949 114418.6 3
  109.0106 11256356.2 301
  124.0216 468036.8 12
  134.0059 10349279.6 277
  135.9978 150582.3 4
  152.0164 37276382 999
//