ACCESSION: MSBNK-RIKEN_ReSpect-PS053606
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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 505.51

PK$SPLASH: splash10-000i-9200000000-92d8bdfa58afda84e28f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0 2341.0 39
  60.0 2221.0 37
  61.0 6067.0 101
  69.0 2320.0 38
  84.0 7128.0 118
  85.0 60254.0 999
  91.0 2812.0 47
  115.0 3793.0 63
  127.0 9403.0 156
  144.0 2679.0 44
  145.0 5039.0 84
  162.0 2132.0 35
  210.0 3478.0 58
//