MassBank Record: MSBNK-RIKEN_ReSpect-PS011902
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
//
system version 2.2.8-SNAPSHOT