ACCESSION: MSBNK-Eawag-EA030107
RECORD_TITLE: Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0pc0-0900000000-42be4bee2a0a151fc881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  63.023 C5H3+ 1 63.0229 0.37
  65.0386 C5H5+ 1 65.0386 0.98
  68.9792 C3HS+ 1 68.9793 -2.72
  77.0387 C6H5+ 1 77.0386 0.95
  80.0495 C5H6N+ 1 80.0495 0.68
  81.0337 C5H5O+ 1 81.0335 2.21
  90.0339 C6H4N+ 1 90.0338 0.72
  92.9797 C5HS+ 1 92.9793 3.9
  97.0108 C5H5S+ 1 97.0106 1.47
  105.0335 C7H5O+ 1 105.0335 0.46
  106.9951 C6H3S+ 1 106.995 0.77
  108.0029 C6H4S+ 1 108.0028 0.72
  109.0107 C6H5S+ 1 109.0106 0.3
  119.037 C7H5NO+ 1 119.0366 3.9
  124.0217 C6H6NS+ 1 124.0215 1.24
  132.9981 C7H3NS+ 1 132.9981 0.29
  134.0059 C7H4NS+ 1 134.0059 0.25
  135.0016 C6H3N2S+ 1 135.0011 3.59
  135.9979 C7H4OS+ 1 135.9977 0.98
  152.0165 C7H6NOS+ 1 152.0165 0.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0386 133259.9 7
  63.023 223986.3 12
  65.0386 218304.5 12
  68.9792 58220.4 3
  77.0387 500277.4 28
  80.0495 2235069.4 127
  81.0337 64784.2 3
  90.0339 1649947.4 94
  92.9797 35279.8 2
  97.0108 318653.7 18
  105.0335 8458668.3 482
  106.9951 503713 28
  108.0029 112489.5 6
  109.0107 11249775.5 641
  119.037 63417.3 3
  124.0217 335460.3 19
  132.9981 139810 7
  134.0059 13678012.8 780
  135.0016 101284.1 5
  135.9979 354035.2 20
  152.0165 17505614.9 999
//