ACCESSION: MSBNK-Keio_Univ-KO000751
RECORD_TITLE: Fructose 1,6-diphosphate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9320000000-440fa5d79afcd94ab0d7
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  59.200 113861.5 5
  70.600 14851.5 1
  79.200 1891091.0 84
  86.900 173267.5 8
  93.100 49505.0 2
  97.200 22450517.5 999
  101.000 108911.0 5
  110.500 34653.5 2
  115.100 198020.0 9
  117.100 29703.0 1
  124.100 59406.0 3
  132.100 34653.5 2
  133.800 14851.5 1
  139.000 1341585.5 60
  143.300 183168.5 8
  151.100 851486.0 38
  158.800 1158417.0 52
  163.100 44554.5 2
  165.200 29703.0 1
  168.000 1450496.5 65
  168.300 594060.0 26
  169.000 420792.5 19
  170.400 1737625.5 77
  175.300 99010.0 4
  176.900 1564358.0 70
  178.700 74257.5 3
  181.300 143564.5 6
  193.400 54455.5 2
  195.100 39604.0 2
  197.200 108911.0 5
  198.600 19802.0 1
  205.300 99010.0 4
  210.100 123762.5 6
  211.300 673268.0 30
  212.200 425743.0 19
  213.300 2277230.0 101
  219.000 103960.5 5
  223.000 297030.0 13
  236.900 49505.0 2
  241.000 1257427.0 56
  249.000 74257.5 3
  259.100 34653.5 2
  261.200 29703.0 1
  266.800 14851.5 1
  279.400 49505.0 2
  339.100 316832.0 14
//