ACCESSION: MSBNK-RIKEN_ReSpect-PT205430
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: 2008.07.28
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$NAME: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CH$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 NEGATIVE
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 181.07123

PK$SPLASH: splash10-0089-6900000000-cc1e4b0fa1fdc8b45d20
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0155 47.71 136
  71.0152 179.7 511
  73.0307 58.39 166
  85.0307 30.38 86
  89.0248 82.29 234
  101.0241 146.6 417
  113.0243 18.86 54
  119.0344 15.07 43
  163.0601 19.45 55
  181.0712 351.1 999
//