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MassBank Record: PS079203

D-Sorbitol-6-phosphate barium salt , D-Glucitol 6-phosphate; LC-ESI-QQ; MS2

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

ACCESSION: PS079203
RECORD_TITLE: D-Sorbitol-6-phosphate barium salt , D-Glucitol 6-phosphate; 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 MP Bio, 156643.
COMMENT: PRIMe compound in-house ID S0222
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$NAME: D-Sorbitol-6-phosphate barium salt
CH$NAME: D-Glucitol 6-phosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Sorbitol phosphate
CH$FORMULA: C6H15O9P
CH$EXACT_MASS: 262.153
CH$SMILES: C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)
CH$LINK: CAS 20479-58-7
CH$LINK: KEGG C01096
CH$LINK: PUBCHEM CID:152306
CH$LINK: INCHIKEY GACTWZZMVMUKNG-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 263.25

PK$SPLASH: splash10-014i-9200000000-a59e8614037e3332e6f8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0 1535.0 37
  57.0 2488.0 61
  61.0 3075.0 75
  68.0 20784.0 507
  69.0 40919.0 999
  75.0 1992.0 49
  83.0 1633.0 40
  84.0 2905.0 71
  85.0 6415.0 157
  99.0 1870.0 46
  111.0 4752.0 116
  129.0 3374.0 82
  146.0 6954.0 170
  147.0 9138.0 223
//

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