ACCESSION: MSBNK-Keio_Univ-KO000752
RECORD_TITLE: Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
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(C(COP(O)(O)=O)1)C(O)C(O)(COP(O)(O)=O)O1
CH$IUPAC: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
CH$LINK: CAS 488-69-7
CH$LINK: CHEBI 16905
CH$LINK: KEGG C00354
CH$LINK: NIKKAJI J15.941G
CH$LINK: PUBCHEM SID:3647
CH$LINK: INCHIKEY RNBGYGVWRKECFJ-VRPWFDPXSA-N

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 40 V

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

PK$SPLASH: splash10-0002-9200000000-243829a8d2fe6d08d70e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  59.200 143564.5 7
  71.000 24752.5 1
  72.800 29703.0 2
  79.000 6371293.5 328
  87.100 108911.0 6
  91.300 34653.5 2
  93.000 49505.0 3
  95.000 19802.0 1
  97.100 19401009.5 999
  100.200 14851.5 1
  100.900 69307.0 4
  110.100 19802.0 1
  113.000 29703.0 2
  115.000 158416.0 8
  119.500 34653.5 2
  121.400 84158.5 4
  124.800 34653.5 2
  132.100 232673.5 12
  134.200 14851.5 1
  139.000 638614.5 33
  151.100 529703.5 27
  158.900 1386140.0 71
  163.100 108911.0 6
  168.000 1188120.0 61
  168.500 128713.0 7
  170.000 1420793.5 73
  177.100 485149.0 25
  179.300 168317.0 9
  185.200 24752.5 1
  195.300 44554.5 2
  195.600 9901.0 1
  197.400 84158.5 4
  198.200 123762.5 6
  210.300 331683.5 17
  211.400 905941.5 47
  211.800 103960.5 5
  213.100 376238.0 19
  218.900 24752.5 1
  222.800 49505.0 3
  223.500 9901.0 1
  231.100 14851.5 1
  241.400 202970.5 10
//