ACCESSION: MSBNK-Keio_Univ-KO001600
RECORD_TITLE: 6-Phospho-D-gluconic acid; 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 P031

CH$NAME: 6-Phosphogluconate
CH$NAME: 6-Phospho-D-gluconate
CH$NAME: 6-Phospho-D-gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃O₁₀P
CH$EXACT_MASS: 276.02463
CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
CH$LINK: CHEBI 16863
CH$LINK: KEGG C00345
CH$LINK: PUBCHEM SID:3638
CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N
CH$LINK: COMPTOX DTXSID00872623

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$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-50702b7e8f4b7289d218
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  59.200 8658424.5 49
  61.300 39604.0 1
  77.200 2143566.5 12
  77.800 34653.5 1
  80.900 49505.0 1
  92.700 89109.0 1
  95.300 6925749.5 39
  96.900 935644.5 5
  107.000 19802.0 1
  110.900 277228.0 2
  113.000 5301985.5 30
  117.100 113861.5 1
  118.800 99010.0 1
  119.500 39604.0 1
  121.200 138614.0 1
  122.900 19802.0 1
  130.900 2420794.5 14
  135.100 94059.5 1
  137.200 7287136.0 41
  140.800 277228.0 2
  142.300 24752.5 1
  148.800 410891.5 2
  149.300 297030.0 2
  151.300 64356.5 1
  153.100 183168.5 1
  155.000 113861.5 1
  165.100 232673.5 1
  167.200 113861.5 1
  168.800 59406.0 1
  172.900 207921.0 1
  174.000 103960.5 1
  177.100 198020.0 1
  178.800 44554.5 1
  180.700 49505.0 1
  182.900 34653.5 1
  193.200 1163367.5 7
  195.400 34653.5 1
  197.300 59406.0 1
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  207.000 54455.5 1
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  225.300 138614.0 1
  229.000 4782183.0 27
  231.200 237624.0 1
  239.100 133663.5 1
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  242.600 59406.0 1
  257.000 1232674.5 7
  275.300 176401166.5 999
//