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MassBank Record: PR100902

Galactinol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100902
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_METHOD 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$SPLASH: splash10-0h4x-7904000000-ccaf9f6687f64152ff23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0154 224.6 282
  71.0151 424 533
  73.0310 49.23 62
  85.0302 135.3 170
  87.0093 164.1 206
  89.0248 353.9 445
  97.0300 41.07 52
  101.0247 412.9 519
  113.0246 166.7 210
  119.0352 89.29 112
  125.0248 68.86 87
  143.0347 100.5 126
  161.0452 318.4 400
  179.0563 477.4 600
  341.1084 794.7 999
//

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