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MassBank Record: PS119207

6-O-beta-D-Glucopyranosyl-D-glucose, beta-D-glucopyranosyl-(1-6)-D-glucose, beta-Gentiobiose, Gentiobiose, Glc(beta1-6)Glc, Amygdalose; LC-ESI-QQ; MS2

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

ACCESSION: PS119207
RECORD_TITLE: 6-O-beta-D-Glucopyranosyl-D-glucose, beta-D-glucopyranosyl-(1-6)-D-glucose, beta-Gentiobiose, Gentiobiose, Glc(beta1-6)Glc, Amygdalose; 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 Fluka(SIGMA), 48790(G3000).
COMMENT: PRIMe compound in-house ID V0066
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$NAME: 6-O-beta-D-Glucopyranosyl-D-glucose
CH$NAME: beta-D-glucopyranosyl-(1-6)-D-glucose
CH$NAME: beta-Gentiobiose
CH$NAME: Gentiobiose
CH$NAME: Glc(beta1-6)Glc
CH$NAME: Amygdalose
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 554-91-6
CH$LINK: KEGG C08240
CH$LINK: PUBCHEM CID:441422
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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.35

PK$SPLASH: splash10-004i-0923000000-657ff7136f445acb1605
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  179.0 62617.0 999
  221.0 11805.0 188
  251.0 6788.0 108
  341.0 21457.0 342
//

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