ACCESSION: MSBNK-RIKEN-PR100905
RECORD_TITLE: Galactinol; 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$NAME: Galactinol
CH$NAME: Gla+myo-inositol
CH$NAME: 6beta-Galactinol
CH$NAME: 1-O-alpha-D-Galactosyl-D-myo-inositol
CH$COMPOUND_CLASS: Inositol
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]([C@H](O)2)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1
CH$LINK: CAS 3687-64-7
CH$LINK: CHEMSPIDER 388558
CH$LINK: KEGG C01235
CH$LINK: KNAPSACK C00001162
CH$LINK: PUBCHEM CID:439451
CH$LINK: INCHIKEY VCWMRQDBPZKXKG-DXNLKLAMSA-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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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$FOCUSED_ION: PRECURSOR_M/Z 341.10841
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
  89.0250 424.6 446
  101.0250 508.7 535
  113.0249 194.8 205
  119.0351 104 109
  143.0351 122.7 129
  161.0456 399.9 420
  179.0563 563.6 592
  341.1084 950.7 999
//