ACCESSION: MSBNK-RIKEN_ReSpect-PS055001
RECORD_TITLE: Xylitol, Xylosic alcohol, Newtol, Wood sugar alcohol, Xylite, Xylisorb, Kylit, Eutrit, Xyliton; 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, X3375.
COMMENT: PRIMe compound in-house ID T0058
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$NAME: Xylitol
CH$NAME: Xylosic alcohol
CH$NAME: Newtol
CH$NAME: Wood sugar alcohol
CH$NAME: Xylite
CH$NAME: Xylisorb
CH$NAME: Kylit
CH$NAME: Eutrit
CH$NAME: Xyliton
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₅H₁₂O₅
CH$EXACT_MASS: 152.146
CH$SMILES: C(C(C(C(CO)O)O)O)O
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
CH$LINK: CAS 87-99-0
CH$LINK: KEGG C00379
CH$LINK: PUBCHEM CID:6912
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-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 153.18

PK$SPLASH: splash10-0uxr-1900000000-f7decb155f45bb7d3eba
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0 5426.0 120
  69.0 4811.0 107
  99.0 5507.0 122
  116.0 3013.0 67
  117.0 18605.0 413
  135.0 20084.0 446
  152.0 3207.0 71
  153.0 45017.0 999
//