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MassBank Record: TUE00662

Sucralose; LC-ESI-QTOF; MS2; CE: 20.0V; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00662
RECORD_TITLE: Sucralose; LC-ESI-QTOF; MS2; CE: 20.0V; [M+Na]+
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 419.00377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-014i-0080900000-602256dea82a00f4ca33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  104.9921 580 17
  186.9956 309 9
  203.0082 958 29
  221.0188 13747 414
  238.9850 14891 449
  337.0750 1756 53
  419.0039 33155 999
//

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