ACCESSION: MSBNK-ACES_SU-AS000067
RECORD_TITLE: Sucralose; 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$NAME: Sucralose
CH$NAME: (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CH$COMPOUND_CLASS: Food Additives; Flavoring Agents; Artifical Sweetners
CH$FORMULA: C₁₂H₁₉Cl₃O₈
CH$EXACT_MASS: 396.0145
CH$SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
CH$IUPAC: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

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 9.057000
AC$CHROMATOGRAPHY: UOA_RTI 276.8600
AC$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$FOCUSED_ION: BASE_PEAK 395.00778
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0068
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-1139000000-2d9212bdf170a7e57749
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.47009 1406 60
  57.93439 1857 79
  59.21208 1396 60
  59.28772 1461 62
  62.29631 1762 75
  71.15475 1762 75
  89.32178 1434 61
  101.02356 981 42
  117.04691 1246 53
  145.82312 1755 75
  173.38416 1311 56
  175.14265 1599 68
  211.32518 10599 453
  211.33836 2511 107
  217.7916 1673 71
  252.31294 2072 88
  288.90576 1603 68
  289.90726 2523 108
  290.90402 2153 92
  303.56628 1448 62
  359.03152 10055 429
  361.02887 3090 132
  394.05618 1749 75
  395.00778 23390 999
  396.01151 5597 239
  397.00314 15726 672
//