ACCESSION: MSBNK-Keio_Univ-KO000753
RECORD_TITLE: Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004j-9100000000-dd18aa0fe80da8504e42
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.100 99010.0 8
  70.600 19802.0 2
  72.900 99010.0 8
  76.100 39604.0 3
  78.900 11871299.0 999
  80.900 24752.5 2
  91.900 39604.0 3
  97.000 11737635.5 988
  100.900 34653.5 3
  115.100 178218.0 15
  118.900 24752.5 2
  120.200 54455.5 5
  121.200 54455.5 5
  131.900 450495.5 38
  133.900 14851.5 1
  139.000 143564.5 12
  151.100 99010.0 8
  159.200 772278.0 65
  162.600 49505.0 4
  168.300 633664.0 53
  170.000 544555.0 46
  182.900 29703.0 2
  196.900 14851.5 1
  198.400 59406.0 5
  205.000 9901.0 1
  210.100 103960.5 9
  211.300 386139.0 32
  213.200 34653.5 3
  339.800 14851.5 1
//