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MassBank Record: KO003847

Phosphonoacetate; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003847
RECORD_TITLE: Phosphonoacetate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-003r-9000000000-fecadf6fba072e864e73
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  44.600 19802.0 27
  51.900 54455.5 74
  53.100 247525.0 338
  77.800 435644.0 594
  79.300 89109.0 122
  80.100 732674.0 999
  81.100 143564.5 196
  81.400 44554.5 61
  123.300 14851.5 20
//

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