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MassBank Record: KO000560

2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000560
RECORD_TITLE: 2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:20 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 265
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-1960000000-fcab8021959f67dc5a44
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  45.000 34653.5 1
  58.300 39604.0 1
  59.100 10272287.5 166
  78.900 2460398.5 40
  97.000 336634.0 5
  98.600 14851.5 1
  115.000 64356.5 1
  122.800 1123763.5 18
  136.700 158416.0 3
  137.200 198020.0 3
  143.000 64356.5 1
  149.100 1287130.0 21
  158.700 683169.0 11
  167.100 61980260.0 999
  171.300 59406.0 1
  177.100 7222779.5 116
  183.100 34653.5 1
  185.100 717822.5 12
  200.900 24752.5 1
  203.200 74257.5 1
  205.400 44851530.0 723
  219.600 44554.5 1
  221.000 34653.5 1
  228.900 29703.0 1
  247.200 460396.5 7
  247.400 188119.0 3
  265.200 5613867.0 90
//

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