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MassBank Record: PS053501

Cellose , Glc(beta1-4)Glc, 4-O-beta-D-Glucopyranosyl-D-glucose, D-(+)-Cellobiose; LC-ESI-QQ; MS2

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

ACCESSION: PS053501
RECORD_TITLE: Cellose , Glc(beta1-4)Glc, 4-O-beta-D-Glucopyranosyl-D-glucose, D-(+)-Cellobiose; 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-Aldrich, C7252.
COMMENT: PRIMe compound in-house ID T0043
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$NAME: Cellose
CH$NAME: Glc(beta1-4)Glc
CH$NAME: 4-O-beta-D-Glucopyranosyl-D-glucose
CH$NAME: D-(+)-Cellobiose
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)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
CH$LINK: CAS 528-50-7
CH$LINK: KEGG C00185
CH$LINK: PUBCHEM CID:439178
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 343.34

PK$SPLASH: splash10-03di-0900000000-47faedf2c90f2186b796
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  162.0 58735.0 999
  163.0 19116.0 325
  181.0 28189.0 479
//

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