ACCESSION: MSBNK-ACES_SU-AS000029
RECORD_TITLE: Acesulfam; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Acesulfam
CH$NAME: 6-methyl-2,2-dioxooxathiazin-4-one
CH$COMPOUND_CLASS: Thiazines; Artificial Sweeteners
CH$FORMULA: C₄H₅NO₄S
CH$EXACT_MASS: 162.9939
CH$SMILES: O=C1C=C(OS(=O)(=O)N1)C
CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.761500
AC$CHROMATOGRAPHY: UOA_RTI -88.3500
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 82.02989
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9866
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-01q9-9400000000-fe50d02c5abcab03e9e2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.08638 306981 6
  60.5127 279474 6
  63.33134 275052 6
  65.99861 352685 7
  70.03003 652966 14
  77.96564 13204992 276
  79.19044 321708 7
  79.95737 1658234 35
  82.02989 47743232 999
  83.03351 2051826 43
  83.77924 288966 6
  84.04575 324127 7
  94.10509 288059 6
  95.97632 8486400 178
  96.95984 2641843 55
  98.0244 487570 10
  98.02545 467128 10
  100.00616 297375 6
  101.96584 461352 10
  119.97606 625771 13
  121.95541 1895563 40
  133.32849 292004 6
  133.85225 285897 6
  133.98285 288341 6
  135.26892 294842 6
  139.25348 271023 6
  141.05257 288023 6
  158.78 365813 8
  161.98709 30148608 631
  162.99011 1030069 22
  163.98277 996298 21
  164.00221 1619154 34
//