ACCESSION: MSBNK-RIKEN_ReSpect-PS055104
RECORD_TITLE: Xylobiose, 4-O-beta-D-xylopyranosyl-D-Xylose; 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 Wako, 242-00641.
COMMENT: PRIMe compound in-house ID T0059
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$NAME: Xylobiose
CH$NAME: 4-O-beta-D-xylopyranosyl-D-Xylose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C₁₀H₁₈O₉
CH$EXACT_MASS: 282.245
CH$SMILES: C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O
CH$IUPAC: InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2
CH$LINK: CAS 6860-47-5
CH$LINK: KEGG C01630
CH$LINK: PUBCHEM CID:439538
CH$LINK: INCHIKEY LGQKSQQRKHFMLI-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 282.27

PK$SPLASH: splash10-004i-0900000000-39dcb8882f7cb960b9d9
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
176.0 195280.0 999
//