MassBank Record: KO003845

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Phosphonoacetate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: 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: COMPTOX DTXSID2045107
CH$LINK: INCHIKEY XUYJLQHKOGNDPB-UHFFFAOYSA-N
CH$LINK: KEGG C05682
CH$LINK: NIKKAJI J138.397C
CH$LINK: PUBCHEM SID:7989

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.
  60.0 44554.5 11.0
  65.3 9901.0 2.0
  71.1 59406.0 15.0
  78.0 915842.0 228.0
  79.1 158416.0 40.0
  80.1 4004950.0 999.0
  81.1 856436.0 214.0
  85.4 34653.5 9.0
  95.0 49505.0 12.0
  96.2 400990.0 100.0
  97.2 44554.5 11.0
  104.9 79208.0 20.0
  106.2 207921.0 52.0
  107.2 108911.0 27.0
  123.3 2361390.0 589.0
  124.1 633664.0 158.0
//