MassBank Record: KO000749

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Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000749
RECORD_TITLE: Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID F008

CH$NAME: Fructose 1,6-diphosphate
CH$NAME: D-Fructose 1,6-bisphosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H14O12P2
CH$EXACT_MASS: 339.99605
CH$SMILES: OC(COP(O)(O)=O)C(O)C(O)C(=O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
CH$LINK: CAS 488-69-7
CH$LINK: CHEBI 16905
CH$LINK: INCHIKEY XPYBSIWDXQFNMH-UYFOZJQFSA-N
CH$LINK: KEGG C00354
CH$LINK: NIKKAJI J15.941G
CH$LINK: PUBCHEM SID:3647

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 339
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0109000000-5374d73d3b6f0d1d67cc
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.6 29703.0 1.0
  97.3 79208.0 1.0
  115.1 64356.5 1.0
  126.6 14851.5 1.0
  151.0 69307.0 1.0
  152.2 64356.5 1.0
  163.2 14851.5 1.0
  168.1 3084160.0 52.0
  170.0 3267330.0 56.0
  175.0 54455.5 1.0
  213.0 178218.0 3.0
  241.1 237624.0 4.0
  256.6 19802.0 1.0
  279.1 762377.0 13.0
  294.4 143564.0 2.0
  295.3 2202970.0 37.0
  301.0 14851.5 1.0
  303.6 19802.0 1.0
  339.3 5.87426E7 999.0
//