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MassBank Record: KO001597

2-Phosphoglycerate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001597
RECORD_TITLE: 2-Phosphoglycerate; 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 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-66ec419add3cb3e1fd32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.300 39604.0 1
  60.400 9901.0 1
  79.000 41950537.0 999
  85.000 19802.0 1
  88.700 24752.5 1
  96.900 14811896.0 353
  102.900 99010.0 2
  105.100 163366.5 4
  122.900 29703.0 1
  137.200 267327.0 6
  149.000 128713.0 3
  166.900 79208.0 2
  184.900 113861.5 3
//

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