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MassBank Record: PS037703

alpha-D-Glucose-1,6-diphosphate potassium salt hydrate, alpha-D-Glucose 1,6-diphosphate potassium salt hydrate, Glc-1,6P; LC-ESI-QQ; MS2

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

ACCESSION: PS037703
RECORD_TITLE: alpha-D-Glucose-1,6-diphosphate potassium salt hydrate, alpha-D-Glucose 1,6-diphosphate potassium salt hydrate, Glc-1,6P; 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, G6893.
COMMENT: PRIMe compound in-house ID 377
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$NAME: alpha-D-Glucose-1,6-diphosphate potassium salt hydrate
CH$NAME: alpha-D-Glucose 1,6-diphosphate potassium salt hydrate
CH$NAME: Glc-1,6P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glucose phosphate
CH$FORMULA: C6H14O12P2
CH$EXACT_MASS: 340.118
CH$SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)
CH$LINK: CAS 10139-18-1
CH$LINK: KEGG C01231
CH$LINK: PUBCHEM CID:82400
CH$LINK: INCHIKEY RWHOZGRAXYWRNX-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 341.28

PK$SPLASH: splash10-00fr-0690000000-e63c80a836adc2745d8e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  126.0 23661.0 364
  127.0 24727.0 381
  224.0 64863.0 999
//

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