alpha-D-Glucose-1,6-diphosphate potassium salt hydrate; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS037707
RECORD_TITLE alpha-D-Glucose-1,6-diphosphate potassium salt hydrate; MS2; QqQ; negative; CE 10 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, G6893.
COMMENTS PRIMe compound in-house ID 377
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME alpha-D-Glucose-1,6-diphosphate potassium salt hydrate
CH$ NAME Glc-1,6P
CH$ NAME alpha-D-Glucose 1,6-diphosphate potassium salt hydrate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Suger phosphate
CH$ COMPOUND_CLASS CLASS3 Glucose phosphate
CH$ FORMULA C6H14O12P2
CH$ EXACT_MASS 339.996
CH$ LINK CAS 10139-18-1
CH$ LINK KEGG C01231 LinkIcon
CH$ LINK PUBCHEM CID 82400 LinkIcon
CH$ SMILES C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
CH$ INCHI InChI=1/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)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H
CH$ IUPAC [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 339.23
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
338
54216
393
339
137804
999

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