ACCESSION: MSBNK-RIKEN_ReSpect-PS011902
RECORD_TITLE: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, D-Glucosamine-6-phosphate sodium salt; 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, G4878.
COMMENT: PRIMe compound in-house ID 119
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$NAME: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
CH$NAME: D-Glucosamine-6-phosphate sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glucosamine phasphate
CH$FORMULA: C₆H₁₄NO₈P
CH$EXACT_MASS: 259.153
CH$SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)
CH$LINK: CAS 3616-42-0
CH$LINK: KEGG C00352
CH$LINK: PUBCHEM CID:439217
CH$LINK: INCHIKEY XHMJOUIAFHJHBW-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 260.25

PK$SPLASH: splash10-004i-0930000000-fe5ddf07346e88f7866c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  84.0 3764.0 71
  98.0 6006.0 113
  108.0 7829.0 148
  125.0 17590.0 332
  126.0 52881.0 999
  143.0 3373.0 64
  144.0 10898.0 206
  205.0 2824.0 53
  206.0 15462.0 292
  224.0 3202.0 60
  242.0 3099.0 59
  260.0 7551.0 143
//