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MassBank Record: KO000561

2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000561
RECORD_TITLE: 2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D017

CH$NAME: 2,3-Diphosphoglycerate
CH$NAME: D-Greenwald ester
CH$NAME: 2,3-Bisphospho-D-glycerate
CH$NAME: 2,3-Disphospho-D-glycerate
CH$NAME: DPG
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H8O10P2
CH$EXACT_MASS: 265.95927
CH$SMILES: OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
CH$LINK: CHEBI 17720
CH$LINK: KEGG C01159
CH$LINK: PUBCHEM SID:4387
CH$LINK: INCHIKEY XOHUEYCVLUUEJJ-UWTATZPHSA-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$FOCUSED_ION: PRECURSOR_M/Z 265
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ar0-5960000000-1d5a4352115c6c5eb82f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  44.800 34653.5 1
  59.100 9113870.5 293
  79.100 15732689.0 506
  92.100 29703.0 1
  94.700 19802.0 1
  96.900 2024754.5 65
  101.300 34653.5 1
  115.400 44554.5 1
  123.100 4326737.0 139
  136.900 3940598.0 127
  139.100 143564.5 5
  148.900 2767329.5 89
  154.800 9901.0 1
  159.200 2420794.5 78
  165.200 44554.5 1
  167.100 21594081.0 695
  171.000 54455.5 2
  177.100 4405945.0 142
  178.900 64356.5 2
  179.500 14851.5 1
  185.200 950496.0 31
  190.000 29703.0 1
  205.400 31039635.0 999
  218.800 39604.0 1
  228.900 14851.5 1
  247.700 24752.5 1
  265.500 178218.0 6
//

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