ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C05672
CH$LINK: PUBCHEM SID:7979
CH$LINK: INCHIKEY LBTABPSJONFLPO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40863590

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.
  43.000 54455.5 45
  55.300 113861.5 94
  65.200 69307.0 57
  66.100 14851.5 12
  67.000 153465.5 127
  69.400 49505.0 41
  77.000 326733.0 270
  79.000 1138615.0 942
  80.000 1207922.0 999
  81.000 450495.5 373
  91.200 410891.5 340
  93.300 519802.5 430
  94.700 54455.5 45
  98.100 297030.0 246
  99.000 54455.5 45
  104.900 19802.0 16
  106.100 361386.5 299
  107.100 282178.5 233
  133.900 14851.5 12
  135.000 386139.0 319
//