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MassBank Record: MSBNK-RIKEN_ReSpect-PS011907

2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, D-Glucosamine-6-phosphate sodium salt; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS011907
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 258.19

PK$SPLASH: splash10-0a4i-0090000000-cec6355d5cfe614770f4
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  257.0 8418.0 49
  258.0 172436.0 999
//

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