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MassBank Record: MSBNK-RIKEN_ReSpect-PT107920

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate, D-Sorbitol-6-phosphate barium salt , D-Glucitol 6-phosphate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT107920
RECORD_TITLE: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate, D-Sorbitol-6-phosphate barium salt , D-Glucitol 6-phosphate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
CH$NAME: D-Sorbitol-6-phosphate barium salt
CH$NAME: D-Glucitol 6-phosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Sorbitol phosphate
CH$FORMULA: C6H15O9P
CH$EXACT_MASS: 262.153
CH$SMILES: C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)
CH$LINK: CAS 20479-58-7
CH$LINK: INCHIKEY GACTWZZMVMUKNG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 263.05317

PK$SPLASH: splash10-03dj-2960000000-a0d60cb82d98a98bd3ff
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0327 58.2 333
  93.0686 30.38 174
  105.0691 27.56 158
  121.0638 54.73 314
  147.0632 33.14 190
  154.9072 74.15 425
  166.9069 26.82 154
  182.9024 22.94 131
  196.9174 56.57 324
  208.9148 29.6 170
  238.9268 22.11 127
  263.0532 174.4 999
//

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