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MassBank Record: KO002643

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: KO002643
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: 2,3-Disphospho-D-glycerate
CH$NAME: D-Greenwald ester
CH$NAME: 2,3-Bisphospho-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-6910000000-1d9a19b2b74a2b624651
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.200 39604.0 186
  69.100 212871.5 999
  71.000 54455.5 256
  71.800 59406.0 279
  85.000 29703.0 139
  86.200 44554.5 209
  105.000 49505.0 232
  116.900 9901.0 46
  120.100 29703.0 139
  123.200 84158.5 395
  123.900 79208.0 372
  129.000 34653.5 163
  134.800 44554.5 209
  136.600 14851.5 70
  137.800 19802.0 93
  149.100 19802.0 93
  185.100 118812.0 558
  199.200 69307.0 325
  207.100 54455.5 256
  250.400 54455.5 256
//

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