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MassBank Record: MSBNK-RIKEN_ReSpect-PT105430

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, Cystosol, D-Sorbit, D-1,2,3,4,5,6-Hexanehexol, Diakarmon, Sorbol, Esasorb, D-Glucitol, D-Sorbitol, D-Sorbol, Glucarine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT105430
RECORD_TITLE: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, Cystosol, D-Sorbit, D-1,2,3,4,5,6-Hexanehexol, Diakarmon, Sorbol, Esasorb, D-Glucitol, D-Sorbitol, D-Sorbol, Glucarine; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CH$NAME: Cystosol
CH$NAME: D-Sorbit
CH$NAME: D-1,2,3,4,5,6-Hexanehexol
CH$NAME: Diakarmon
CH$NAME: Sorbol
CH$NAME: Esasorb
CH$NAME: D-Glucitol
CH$NAME: D-Sorbitol
CH$NAME: D-Sorbol
CH$NAME: Glucarine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H14O6
CH$EXACT_MASS: 182.172
CH$SMILES: C(C(C(C(C(CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
CH$LINK: CAS 50-70-4
CH$LINK: INCHIKEY FBPFZTCFMRRESA-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 183.08683

PK$SPLASH: splash10-014j-9400000000-b1a4333d6a3b1528975a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0348 29.31 999
  83.0515 14.51 495
  85.0293 8.822 301
  87.0457 5.312 181
  97.9702 4.814 164
  99.0441 7.779 265
  99.5119 8.473 289
  111.0456 9.472 323
  129.0571 14.19 484
  147.067 7.831 267
  183.0868 4.797 164
//

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