ACCESSION: MSBNK-RIKEN_ReSpect-PT210130
RECORD_TITLE: Galactitol, Melampyrin, 1,2,3,4,5,6-Hexanehexol, Melampyrum, Dulcitol, Melampyrite, Dulcite, Dulcin, Galactit, Dulcose, (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol, Euonymit; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: Galactitol
CH$NAME: Melampyrin
CH$NAME: 1,2,3,4,5,6-Hexanehexol
CH$NAME: Melampyrum
CH$NAME: Dulcitol
CH$NAME: Melampyrite
CH$NAME: Dulcite
CH$NAME: Dulcin
CH$NAME: Galactit
CH$NAME: Dulcose
CH$NAME: (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
CH$NAME: Euonymit
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 608-66-2
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$SPLASH: splash10-0f89-4900000000-dd3bcb4967dabd59e1a9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0155 37.31 144
  71.0151 101.3 390
  73.03 18.94 73
  83.016 15.5 60
  85.0303 25.82 99
  89.0252 42.81 165
  101.0246 179.5 691
  113.0239 14.62 56
  119.0352 19.37 75
  163.0613 32.15 124
  181.0712 259.6 999
//