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MassBank Record: PS029705

6-alpha-D-Galactopyranosyl-D-glucopyranose, Gal(alpha1-6)Glc, alpha-D-Melibiose hydrate, Melibiose hydrate; LC-ESI-QQ; MS2

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

ACCESSION: PS029705
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 343.36

PK$SPLASH: splash10-03dr-9600000000-1e3fb71aa713615ff817
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  61.0 9423.0 196
  73.0 12260.0 255
  85.0 35122.0 731
  91.0 8644.0 180
  163.0 48008.0 999
//

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