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MassBank Record: PS079207

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: PS079207
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 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 261.21

PK$SPLASH: splash10-03di-0090000000-5fa794ac48e993df22fe
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  260.0 72342.0 198
  261.0 364148.0 999
//

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