ACCESSION: MSBNK-RIKEN_ReSpect-PS022502
RECORD_TITLE: D-threo-Pentulose, Xul, D-Xylulose, D-Lyxulose; 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, X4625.
COMMENT: PRIMe compound in-house ID 225
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$NAME: D-threo-Pentulose
CH$NAME: Xul
CH$NAME: D-Xylulose
CH$NAME: D-Lyxulose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₅H₁₀O₅
CH$EXACT_MASS: 150.13
CH$SMILES: C1C(C(C(O1)(CO)O)O)O
CH$IUPAC: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2
CH$LINK: CAS 551-84-8
CH$LINK: KEGG C00310
CH$LINK: PUBCHEM CID:439204
CH$LINK: INCHIKEY LQXVFWRQNMEDEE-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 151.16

PK$SPLASH: splash10-014i-9000000000-227d7cdecf7db61972df
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.0 26352.0 435
  69.0 60520.0 999
  89.0 40858.0 674
  90.0 8980.0 148
  130.0 2231.0 37
//