ACCESSION: MSBNK-Keio_Univ-KO001601
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004j-9260000000-20df41bde9cbb406f532
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  59.100 11851497.0 308
  62.900 44554.5 1
  71.400 34653.5 1
  72.900 59406.0 2
  74.800 84158.5 2
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  89.000 79208.0 2
  91.500 34653.5 1
  92.700 485149.0 13
  95.400 2702973.0 70
  97.200 38485187.0 999
  99.000 905941.5 24
  100.200 69307.0 2
  102.900 24752.5 1
  111.200 1128714.0 29
  113.100 361386.5 9
  115.300 123762.5 3
  117.100 123762.5 3
  119.000 29703.0 1
  120.900 39604.0 1
  125.400 29703.0 1
  129.000 1861388.0 48
  130.800 183168.5 5
  136.900 6029709.0 157
  139.100 143564.5 4
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  141.600 14851.5 1
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  143.000 69307.0 2
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  153.300 69307.0 2
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  159.200 519802.5 13
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  183.300 54455.5 1
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  229.000 1910893.0 50
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  273.600 14851.5 1
  275.300 36623799.0 951
//