ACCESSION: MSBNK-Keio_Univ-KO003846
RECORD_TITLE: Phosphonoacetate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001i-9000000000-b51e69389ed95c714617
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.100 34653.5 12
  53.000 207921.0 71
  59.200 19802.0 7
  78.100 1113862.5 381
  79.000 311881.5 107
  80.100 2920795.0 999
  80.800 544555.0 186
  96.400 168317.0 58
  123.200 222772.5 76
  124.100 69307.0 24
//