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MassBank Record: MSBNK-RIKEN-PR100336

D-Sorbitol 6-phosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: MSBNK-RIKEN-PR100336
RECORD_TITLE: D-Sorbitol 6-phosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Sorbitol-6-phosphate
CH$NAME: D-Glucitol 6-phosphate
CH$NAME: D-Sorbitol 6-phosphate
CH$COMPOUND_CLASS: Natural Product; Alditol; Phosphates
CH$FORMULA: C6H15O9P
CH$EXACT_MASS: 262.04537
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$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)/t3-,4+,5+,6+/m0/s1
CH$LINK: CAS 20479-58-7
CH$LINK: CHEMSPIDER 134245
CH$LINK: KEGG C01096
CH$LINK: PUBCHEM CID:152306
CH$LINK: INCHIKEY GACTWZZMVMUKNG-SLPGGIOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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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