MassBank Record: EA275664

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Acesulfame; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: EA275664
RECORD_TITLE: Acesulfame; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 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$LINK: CHEMSPIDER 33607
CH$LINK: COMPTOX DTXSID0048006

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
//