MassBank Record: MSBNK-Keio_Univ-KO000561
ACCESSION: MSBNK-Keio_Univ-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
//