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MassBank Record: PS022111

D-Mannose-6-phosphate barium salt hydrate, 6-phosphono-D-mannopyranose, Man-6P; LC-ESI-QQ; MS2

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

ACCESSION: PS022111
RECORD_TITLE: D-Mannose-6-phosphate barium salt hydrate, 6-phosphono-D-mannopyranose, Man-6P; 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, M8754.
COMMENT: PRIMe compound in-house ID 221
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$NAME: D-Mannose-6-phosphate barium salt hydrate
CH$NAME: 6-phosphono-D-mannopyranose
CH$NAME: Man-6P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Mannose phosphate
CH$FORMULA: C6H13O9P
CH$EXACT_MASS: 260.137
CH$SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)
CH$LINK: CAS 3672-15-9
CH$LINK: KEGG C00275
CH$LINK: PUBCHEM CID:65127
CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 259.19

PK$SPLASH: splash10-002b-9000000000-9964c29c39d03ac27c34
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.0 11692.0 229
  79.0 44862.0 877
  96.0 12884.0 252
  97.0 51100.0 999
//

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