ACCESSION: MSBNK-Eawag-EA275651
RECORD_TITLE: Acesulfame; LC-ESI-ITFT; MS2; CE: 35%; 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 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 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 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$SPLASH: splash10-001i-9100000000-8c9a34894aa5b01ef632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0301 C3H4NO- 1 70.0298 3.47
  77.9655 NO2S- 1 77.9655 -0.68
  82.0299 C4H4NO- 1 82.0298 1.37
  98.0248 C4H4NO2- 1 98.0248 0.18
  101.9656 C2NO2S- 1 101.9655 0.95
  119.9763 C2H2NO3S- 1 119.9761 2.19
  161.987 C4H4NO4S- 1 161.9867 1.84
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.0301 20840.3 2
  77.9655 22844.4 3
  82.0299 7270111.6 999
  98.0248 111636 15
  101.9656 126471.3 17
  119.9763 47606.5 6
  161.987 1111708.7 152
//