MassBank Record: EA275664



 Acesulfame; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA275664
RECORD_TITLE: Acesulfame; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2756

CH$NAME: Acesulfame CH$NAME: 2,2-diketo-6-methyl-oxathiazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H5NO4S CH$EXACT_MASS: 162.9939 CH$SMILES: S1(NC(C=C(O1)C)=O)(=O)=O CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: PUBCHEM CID:36573 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 33607
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 161.9869 MS$FOCUSED_ION: PRECURSOR_M/Z 161.9867 MS$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$SPLASH: splash10-001i-9000000000-a1683592e58f45fea025 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0296 C3H4NO- 1 70.0298 -3.25 77.9655 NO2S- 1 77.9655 -0.93 82.0299 C4H4NO- 1 82.0298 1.37 98.0249 C4H4NO2- 1 98.0248 1.92 101.9655 C2NO2S- 1 101.9655 0.17 119.9757 C2H2NO3S- 1 119.9761 -2.9 161.9866 C4H4NO4S- 1 161.9867 -0.14 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 70.0296 5929.5 1 77.9655 4309.1 1 82.0299 3938822.7 999 98.0249 17388.3 4 101.9655 28332.8 7 119.9757 8562.6 2 161.9866 225487.3 57 //