MassBank Record: KW105804



 1,2-Benzisothiazol-3(2H)-one; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW105804
RECORD_TITLE: 1,2-Benzisothiazol-3(2H)-one; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1058

CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5NOS CH$EXACT_MASS: 151.0092 CH$SMILES: S1NC(C(C1=CC1)=CC=1)=O CH$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: CHEBI 167099 CH$LINK: PUBCHEM CID:17520 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 16567 CH$LINK: COMPTOX DTXSID5032523
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.294 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% 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: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0a4i-0900000000-1470b938e15b58df84af PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.0556 C3H6N3+ 1 84.0556 -0.79 109.0105 C6H5S+ 1 109.0106 -1.23 134.0057 C7H4NS+ 1 134.0059 -1.64 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 84.0556 4990.9 49 109.0105 100795.2 999 134.0057 21171.9 209 //

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