ACCESSION: MSBNK-RIKEN_ReSpect-PS112609
RECORD_TITLE: alpha-D-Glucopyranose 1-phosphate, alpha-D-glucose-1-phosphate dipotassium salt dihydate, alpha-Glu-1P; 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 Wako, 077-00431.
COMMENT: PRIMe compound in-house ID V0028
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$NAME: alpha-D-Glucopyranose 1-phosphate
CH$NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
CH$NAME: alpha-Glu-1P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glucose phosphate
CH$FORMULA: C₆H₁₃O₉P
CH$EXACT_MASS: 260.137
CH$SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)
CH$LINK: CAS 59-56-3
CH$LINK: KEGG C00103
CH$LINK: PUBCHEM CID:439165
CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 259.21

PK$SPLASH: splash10-004i-9000000000-5c67c3b2feaa09a7bb55
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.0 19070.0 217
  79.0 87787.0 999
  97.0 5078.0 58
//