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MassBank Record: KO003843

Phosphonoacetate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003843
RECORD_TITLE: Phosphonoacetate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00di-0900000000-4693e243c6ff991b1db9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.100 49505.0 3
  51.200 69307.0 4
  55.000 138614.0 8
  72.900 267327.0 14
  75.700 29703.0 2
  77.300 262376.5 14
  79.900 14851.5 1
  80.800 103960.5 6
  83.300 19802.0 1
  83.900 49505.0 3
  87.300 84158.5 5
  90.800 54455.5 3
  91.300 29703.0 2
  91.900 24752.5 1
  92.900 19802.0 1
  98.100 29703.0 2
  99.100 19802.0 1
  99.900 133663.5 7
  104.900 311881.5 17
  105.300 74257.5 4
  109.300 138614.0 8
  111.800 19802.0 1
  123.200 18435662.0 999
  124.100 5831689.0 316
  141.000 1376239.0 75
//

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