ACCESSION: MSBNK-Keio_Univ-KO001602
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-002b-9100000000-56434d8c214a22e12603
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  45.100 49505.0 1
  57.300 252475.5 7
  59.100 15901006.0 455
  61.300 24752.5 1
  69.000 69307.0 2
  70.800 633664.0 18
  72.800 173267.5 5
  75.000 544555.0 16
  77.100 2202972.5 63
  79.000 15905956.5 456
  83.300 84158.5 2
  85.200 1311882.5 38
  87.200 326733.0 9
  89.400 698020.5 20
  93.100 2207923.0 63
  95.000 207921.0 6
  97.000 34881223.0 999
  99.000 4445549.0 127
  100.600 64356.5 2
  101.000 153465.5 4
  103.200 49505.0 1
  111.000 1217823.0 35
  113.500 178218.0 5
  115.000 84158.5 2
  116.900 108911.0 3
  121.300 89109.0 3
  128.900 4242578.5 122
  131.000 737624.5 21
  133.300 34653.5 1
  137.100 2430695.5 70
  139.200 282178.5 8
  141.200 267327.0 8
  142.000 123762.5 4
  142.300 44554.5 1
  147.300 34653.5 1
  149.200 64356.5 2
  151.400 44554.5 1
  153.400 39604.0 1
  158.800 311881.5 9
  163.500 14851.5 1
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  169.100 34653.5 1
  170.300 29703.0 1
  177.300 2534656.0 73
  181.100 59406.0 2
  195.300 1519803.5 44
  198.900 133663.5 4
  209.500 9901.0 1
  215.200 49505.0 1
  227.200 9901.0 1
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  239.500 89109.0 3
  242.300 44554.5 1
  257.300 574258.0 16
  275.300 366337.0 10
//