ACCESSION: MSBNK-RIKEN_ReSpect-PS119701
RECORD_TITLE: Gla+myo-inositol, Galactinol Dihydrate, 1-O-alpha-D-Galactosyl-D-myo-inositol, 6beta-Galactinol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound TCI, G0298.
COMMENT: PRIMe compound in-house ID V0071
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Gla+myo-inositol
CH$NAME: Galactinol Dihydrate
CH$NAME: 1-O-alpha-D-Galactosyl-D-myo-inositol
CH$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$LINK: KEGG C01235
CH$LINK: PUBCHEM CID:439451
CH$LINK: INCHIKEY VCWMRQDBPZKXKG-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 343.37

PK$SPLASH: splash10-03ec-0904000000-c9612278b8872a65631b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  145.0 3356.0 67
  162.0 10561.0 211
  163.0 50022.0 999
  180.0 1554.0 31
  181.0 31710.0 633
  307.0 1905.0 38
  342.0 4549.0 91
  343.0 44771.0 894
//