ACCESSION: MSBNK-RIKEN_ReSpect-PT211970
RECORD_TITLE: Galactinol Dihydrate, 1-O-alpha-D-Galactosyl-D-myo-inositol, Gla+myo-inositol, (1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol, 6beta-Galactinol; 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$NAME: Galactinol Dihydrate
CH$NAME: 1-O-alpha-D-Galactosyl-D-myo-inositol
CH$NAME: Gla+myo-inositol
CH$NAME: (1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CH$NAME: 6beta-Galactinol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2
CH$LINK: CAS 3687-64-7
CH$LINK: INCHIKEY VCWMRQDBPZKXKG-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 341.10841

PK$SPLASH: splash10-0h4x-7904000000-02039dd8d287ebf268c8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0154 281.4 296
  71.0153 484.5 509
  85.0303 162.7 171
  87.0095 205.9 216
  89.025 424.6 446
  101.025 508.7 535
  113.0249 194.8 205
  119.0351 104.0 109
  143.0351 122.7 129
  161.0456 399.9 420
  179.0563 563.6 592
  341.1084 950.7 999
//