ACCESSION: MSBNK-RIKEN_ReSpect-PS053807
RECORD_TITLE: D-xylo-Hexulose, Sor, D-(+)-Sorbose; 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, S4887.
COMMENT: PRIMe compound in-house ID T0046
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$NAME: D-xylo-Hexulose
CH$NAME: Sor
CH$NAME: D-(+)-Sorbose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.156
CH$SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2
CH$LINK: CAS 3615-56-3
CH$LINK: KEGG C00764
CH$LINK: PUBCHEM CID:439304
CH$LINK: INCHIKEY LKDRXBCSQODPBY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 179.16

PK$SPLASH: splash10-000i-9000000000-de2ddcfcfea26997d963
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  71.0 4544.0 52
  88.0 9030.0 103
  89.0 87917.0 999
  179.0 7130.0 81
//