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MassBank Record: KO001596

2-Phosphoglycerate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001596
RECORD_TITLE: 2-Phosphoglycerate; 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 P029

CH$NAME: 2-Phosphoglycerate
CH$NAME: D-Glycerate 2-phosphate
CH$NAME: 2-Phospho-D-glycerate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H7O7P
CH$EXACT_MASS: 185.99294
CH$SMILES: OC[C@H](C(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
CH$LINK: CHEBI 17835
CH$LINK: KEGG C00631
CH$LINK: PUBCHEM SID:3904
CH$LINK: INCHIKEY GXIURPTVHJPJLF-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$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9100000000-1518e606c03a8697d1b9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.100 29703.0 1
  79.000 43074300.5 999
  86.800 163366.5 4
  88.900 29703.0 1
  95.000 24752.5 1
  96.900 19079227.0 442
  102.300 123762.5 3
  102.800 262376.5 6
  104.600 29703.0 1
  123.200 89109.0 2
  136.900 138614.0 3
  138.600 29703.0 1
  140.600 49505.0 1
  166.900 1514853.0 35
  185.200 6297036.0 146
//

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