MassBank Record: MSBNK-Athens_Univ-AU237757
ACCESSION: MSBNK-Athens_Univ-AU237757
RECORD_TITLE: Acesulfame; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2377
CH$NAME: Acesulfame
CH$NAME: 6-methyl-2,2-dioxooxathiazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H5NO4S
CH$EXACT_MASS: 162.9939286
CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1
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$LINK: CHEBI
83501
CH$LINK: PUBCHEM
CID:36573
CH$LINK: INCHIKEY
YGCFIWIQZPHFLU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33607
CH$LINK: COMPTOX
DTXSID0048006
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.340 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 161.9865
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9867
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-03di-0900000000-76977c270c0a30fcae00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.9884 C4H4NO4S- 1 161.9867 10.66
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
161.9884 1364 999
//
