ACCESSION: MSBNK-RIKEN_ReSpect-PS053603
RECORD_TITLE: Glc(beta1-4)Glc(beta1-4)Glc, D-(+)-Cellotriose, O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-Glucopyranosyl-(1-4)-D-Glucose; 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, C1167.
COMMENT: PRIMe compound in-house ID T0044
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$NAME: Glc(beta1-4)Glc(beta1-4)Glc
CH$NAME: D-(+)-Cellotriose
CH$NAME: O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-Glucopyranosyl-(1-4)-D-Glucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2
CH$LINK: CAS 33404-34-1
CH$LINK: KEGG C06219
CH$LINK: PUBCHEM CID:440950
CH$LINK: INCHIKEY FYGDTMLNYKFZSV-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 505.51

PK$SPLASH: splash10-03di-0900000000-71f978c09b7883e05cad
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  85.0 7669.0 85
  127.0 7584.0 84
  144.0 3669.0 41
  145.0 27284.0 301
  162.0 22394.0 247
  163.0 90461.0 999
  164.0 3529.0 39
  325.0 7132.0 79
//