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MassBank Record: KO000563

2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000563
RECORD_TITLE: 2,3-Diphosphoglycerate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004i-9100000000-37f228e9721638e33212
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  45.200 19802.0 1
  59.300 4480202.5 131
  77.700 39604.0 1
  79.000 34222806.5 999
  91.900 49505.0 1
  96.800 2039606.0 60
  122.900 366337.0 11
  137.100 1747526.5 51
  149.100 1000001.0 29
  159.200 663367.0 19
  166.900 207921.0 6
  179.000 29703.0 1
  189.400 658416.5 19
  190.600 39604.0 1
  205.400 1638615.5 48
//

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