rac-Glycerol 3-phosphoate disodium salt hexahydrate; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS033502
RECORD_TITLE rac-Glycerol 3-phosphoate disodium salt hexahydrate; MS2; QqQ; positive; CE 20 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, G2138.
COMMENTS PRIMe compound in-house ID 335
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 rac-Glycerol 3-phosphoate disodium salt hexahydrate
CH$ NAME sn-Gro-1P
CH$ NAME glycero-3P
CH$ NAME glycero-1P
CH$ NAME glycerophosphoric acid
CH$ NAME rac-Glycerol 1-phosphate
CH$ NAME DL-alpha-Glycerophosphate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Phospholipid
CH$ COMPOUND_CLASS CLASS3 Glycerophosphate
CH$ FORMULA C3H9O6P
CH$ EXACT_MASS 172.013
CH$ LINK CAS 3325-00-6
CH$ LINK KEGG C00093 LinkIcon
CH$ LINK PUBCHEM CID 439162 LinkIcon
CH$ SMILES C(C(COP(=O)(O)O)O)O
CH$ INCHI InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H
CH$ IUPAC [(2R)-2,3-dihydroxypropyl] 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 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 173.13
PK$ NUM_PEAK 5
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
56
8229
67
57
8007
66
98
26254
216
99
120901
999
173
5150
42

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