MassBank Record: KO002302

Home Search Record Index Data Privacy Imprint

2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002302
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A131

CH$NAME: 2-Amino-3-phosphonopropionate
CH$NAME: Phosphonoalanine
CH$NAME: 2-Amino-3-phosphonopropanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H8NO5P
CH$EXACT_MASS: 169.01401
CH$SMILES: NC(C(O)=O)CP(O)(O)=O
CH$IUPAC: InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
CH$LINK: COMPTOX DTXSID40863590
CH$LINK: INCHIKEY LBTABPSJONFLPO-UHFFFAOYSA-N
CH$LINK: KEGG C05672
CH$LINK: PUBCHEM SID:7979

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$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-003u-9100000000-cdd1bec9118104602deb
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.0 54455.5 45.0
  55.3 113862.0 94.0
  65.2 69307.0 57.0
  66.1 14851.5 12.0
  67.0 153466.0 127.0
  69.4 49505.0 41.0
  77.0 326733.0 270.0
  79.0 1138620.0 942.0
  80.0 1207920.0 999.0
  81.0 450496.0 373.0
  91.2 410892.0 340.0
  93.3 519802.0 430.0
  94.7 54455.5 45.0
  98.1 297030.0 246.0
  99.0 54455.5 45.0
  104.9 19802.0 16.0
  106.1 361386.0 299.0
  107.1 282178.0 233.0
  133.9 14851.5 12.0
  135.0 386139.0 319.0
//