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MassBank Record: PS020702

D-Fructose-6-phosphate disodium salt hydrate , Fru-6P, F6P; LC-ESI-QQ; MS2

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

ACCESSION: PS020702
RECORD_TITLE: D-Fructose-6-phosphate disodium salt hydrate , Fru-6P, F6P; 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, F3627.
COMMENT: PRIMe compound in-house ID 207
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$NAME: D-Fructose-6-phosphate disodium salt hydrate
CH$NAME: Fru-6P
CH$NAME: F6P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Fructose phosphate
CH$FORMULA: C6H13O9P
CH$EXACT_MASS: 260.137
CH$SMILES: C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)
CH$LINK: CAS 643-13-0
CH$LINK: KEGG C00085
CH$LINK: PUBCHEM CID:439160
CH$LINK: INCHIKEY BGWGXPAPYGQALX-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 261.24

PK$SPLASH: splash10-0a4i-0900000000-81e335d3963a5b3e1ebd
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  97.0 4249.0 49
  108.0 12377.0 143
  109.0 86698.0 999
//

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