ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00666
RECORD_TITLE: Sucralose; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Sucralose
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₉Cl₃O₈
CH$EXACT_MASS: 396.01455
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
CH$LINK: INCHIKEY BAQAVOSOZGMPRM-QBMZZYIRSA-N
CH$LINK: CHEMSPIDER 64561
CH$LINK: COMPTOX DTXSID1040245
CH$LINK: PUBCHEM CID:71485

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 395.00727
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-001i-9102000000-727bd2d1b4055e9bd5dc
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  34.9685 2054 999
  59.0136 255 124
  87.0081 121 59
  91.0211 84 41
  101.0235 145 71
  143.0337 93 45
  171.0132 70 34
  334.9714 57 28
  334.9894 70 34
  354.9822 189 92
  359.0300 155 75
  374.9851 60 29
  395.0104 253 123
//