ACCESSION: MSBNK-Eawag-EA275659
RECORD_TITLE: Acesulfame; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-03e9-6900000000-1074ea14f77b7f3d6ca7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0298 C3H4NO- 1 70.0298 -0.1
  77.9653 NO2S- 1 77.9655 -2.34
  82.0299 C4H4NO- 1 82.0298 0.4
  98.0247 C4H4NO2- 1 98.0248 -0.22
  161.9868 C4H4NO4S- 1 161.9867 0.73
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0298 6288.9 3
  77.9653 22485.5 13
  82.0299 1068187.8 655
  98.0247 6136.1 3
  161.9868 1628848.6 999
//