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MassBank Record: MSBNK-RIKEN_ReSpect-PS119703

Gla+myo-inositol, Galactinol Dihydrate, 1-O-alpha-D-Galactosyl-D-myo-inositol, 6beta-Galactinol; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS119703
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 30

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

PK$SPLASH: splash10-0006-9300000000-574bda1c345f2e147e10
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.0 8134.0 201
  84.0 1531.0 38
  85.0 5406.0 134
  90.0 13239.0 327
  91.0 40410.0 999
  97.0 2956.0 73
  108.0 2496.0 62
  109.0 1751.0 43
  127.0 4734.0 117
  144.0 3065.0 76
  145.0 2178.0 54
  161.0 1655.0 41
  162.0 1636.0 40
  163.0 10348.0 256
  181.0 2143.0 53
//

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