ACCESSION: MSBNK-Keio_Univ-KO000750
RECORD_TITLE: Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000j-7569000000-ff7fa7fae34564d512e6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.100 138614.0 9
  79.000 64356.5 4
  86.800 59406.0 4
  93.300 94059.5 6
  97.100 12465359.0 852
  100.700 19802.0 1
  115.300 99010.0 7
  116.600 19802.0 1
  139.000 490099.5 34
  142.900 297030.0 20
  150.900 69307.0 5
  151.200 153465.5 10
  158.800 138614.0 9
  162.800 19802.0 1
  165.200 24752.5 2
  168.200 2103962.5 144
  168.500 935644.5 64
  170.400 2470299.5 169
  175.000 198020.0 14
  177.300 1074258.5 73
  180.800 74257.5 5
  192.100 29703.0 2
  195.000 69307.0 5
  195.400 69307.0 5
  197.200 44554.5 3
  205.100 39604.0 3
  210.800 29703.0 2
  212.400 772278.0 53
  213.200 3900994.0 267
  218.900 59406.0 4
  223.000 440594.5 30
  241.100 4970302.0 340
  249.100 163366.5 11
  251.100 29703.0 2
  256.800 74257.5 5
  267.000 103960.5 7
  279.300 490099.5 34
  294.200 49505.0 3
  295.200 316832.0 22
  303.200 19802.0 1
  321.200 198020.0 14
  337.300 19802.0 1
  339.200 14608925.5 999
//