ACCESSION: MSBNK-Keio_Univ-KO003845
RECORD_TITLE: Phosphonoacetate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P082

CH$NAME: Phosphonoacetate
CH$NAME: Phosphonoacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂H₅O₅P
CH$EXACT_MASS: 139.98746
CH$SMILES: OC(=O)CP(O)(O)=O
CH$IUPAC: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
CH$LINK: CAS 4408-78-0
CH$LINK: CHEBI 15732
CH$LINK: KEGG C05682
CH$LINK: NIKKAJI J138.397C
CH$LINK: PUBCHEM SID:7989
CH$LINK: INCHIKEY XUYJLQHKOGNDPB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2045107

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0089-9400000000-4318b1a531b3db6338bc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.000 44554.5 11
  65.300 9901.0 2
  71.100 59406.0 15
  78.000 915842.5 228
  79.100 158416.0 40
  80.100 4004954.5 999
  81.100 856436.5 214
  85.400 34653.5 9
  95.000 49505.0 12
  96.200 400990.5 100
  97.200 44554.5 11
  104.900 79208.0 20
  106.200 207921.0 52
  107.200 108911.0 27
  123.300 2361388.5 589
  124.100 633664.0 158
//