ACCESSION: MSBNK-RIKEN_ReSpect-PS029708
RECORD_TITLE: 6-alpha-D-Galactopyranosyl-D-glucopyranose, Gal(alpha1-6)Glc, alpha-D-Melibiose hydrate, Melibiose hydrate; 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 SIGMA, M5500.
COMMENT: PRIMe compound in-house ID 297
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$NAME: 6-alpha-D-Galactopyranosyl-D-glucopyranose
CH$NAME: Gal(alpha1-6)Glc
CH$NAME: alpha-D-Melibiose hydrate
CH$NAME: Melibiose hydrate
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)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
CH$LINK: CAS 585-99-9
CH$LINK: KEGG C05402
CH$LINK: PUBCHEM CID:440658
CH$LINK: INCHIKEY DLRVVLDZNNYCBX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.34

PK$SPLASH: splash10-004i-1910000000-d6cfbed7ef87b03b46f9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  89.0 15412.0 239
  119.0 5257.0 81
  161.0 5546.0 86
  179.0 64440.0 999
  221.0 12129.0 188
//