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MassBank Record: KO001603

6-Phospho-D-gluconic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001603
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004j-9000000000-1c5eda88c214ef66d7b6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  36.800 9901.0 1
  44.700 103960.5 4
  45.800 19802.0 1
  51.200 49505.0 2
  55.200 69307.0 3
  57.000 514852.0 20
  59.200 11292090.5 440
  69.300 222772.5 9
  71.000 1663368.0 65
  73.200 272277.5 11
  75.000 1138615.0 44
  76.900 173267.5 7
  79.000 25613887.0 999
  80.500 54455.5 2
  83.000 108911.0 4
  85.000 950496.0 37
  87.300 306931.0 12
  89.100 475248.0 19
  93.200 2955448.5 115
  94.700 69307.0 3
  96.100 34653.5 1
  97.000 20386159.0 795
  99.100 2886141.5 113
  101.100 133663.5 5
  103.500 24752.5 1
  105.800 19802.0 1
  108.800 19802.0 1
  111.100 1029704.0 40
  117.400 59406.0 2
  120.800 54455.5 2
  122.100 79208.0 3
  129.200 861387.0 34
  131.200 113861.5 4
  135.300 29703.0 1
  137.200 425743.0 17
  138.800 183168.5 7
  141.100 64356.5 3
  141.500 29703.0 1
  143.000 24752.5 1
  159.300 34653.5 1
  177.000 118812.0 5
  195.300 262376.5 10
//

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