ACCESSION: MSBNK-Keio_Univ-KO003686
RECORD_TITLE: 3-Phosphoglycerate; LC-ESI-QQ; MS2; CE:10 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 P028

CH$NAME: 3-Phosphoglycerate
CH$NAME: Glycerate 3-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₇O₇P
CH$EXACT_MASS: 185.99294
CH$SMILES: OC(COP(O)(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
CH$LINK: CHEBI 17050
CH$LINK: KEGG C00597
CH$LINK: PUBCHEM SID:3874
CH$LINK: INCHIKEY OSJPPGNTCRNQQC-UHFFFAOYSA-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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 187
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-cea59554251398a27835
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  49.800 9901.0 2
  77.200 39604.0 9
  90.700 29703.0 7
  105.100 4351489.5 999
  105.600 9901.0 2
  115.100 49505.0 11
  123.000 54455.5 13
  124.000 44554.5 10
  128.300 14851.5 3
  131.900 143564.5 33
  133.200 39604.0 9
  137.200 54455.5 13
  140.800 34653.5 8
  151.200 29703.0 7
  152.100 217822.0 50
  155.100 1846536.5 424
  158.700 9901.0 2
  169.200 247525.0 57
  170.500 460396.5 106
  173.600 19802.0 5
  187.100 1861388.0 427
//