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MassBank Record: KNA00705

beta-D-Fructose 6-phosphate; LC-ESI-ITFT; MS2; m/z:259.02; NEG

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

ACCESSION: KNA00705
RECORD_TITLE: beta-D-Fructose 6-phosphate; LC-ESI-ITFT; MS2; m/z:259.02; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: beta-D-Fructose 6-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13O9P
CH$EXACT_MASS: 260.02972
CH$SMILES: OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$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)/t3-,4-,5+,6-/m1/s1
CH$LINK: CHEBI 16084
CH$LINK: KEGG C05345
CH$LINK: KNAPSACK C00019548
CH$LINK: PUBCHEM 7723
CH$LINK: INCHIKEY BGWGXPAPYGQALX-ARQDHWQXSA-N
CH$LINK: COMPTOX DTXSID90889361

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.825900 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 96.870239
MS$FOCUSED_ION: PRECURSOR_M/Z 259.02

PK$SPLASH: splash10-0002-9200000000-890d2bc5c099d333bb87
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  78.943787 1098.169067 139
  89.077438 4.948814 1
  96.870239 7895.545898 999
  100.985138 21.785830 3
  114.887039 7.581646 1
  138.992813 370.978790 47
  143.004974 31.756338 4
  150.790268 7.011494 1
  160.987244 222.558197 28
  163.027908 7.587784 1
  169.012711 1314.503662 166
  186.931122 43.246696 5
  199.010818 268.562988 34
  204.958725 9.831421 1
  222.940277 317.058197 40
  228.934402 37.039700 5
  240.988968 221.246643 28
//

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