ACCESSION: MSBNK-Keio_Univ-KO000203
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:40 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: 2-Amino-3-phosphonopropanoate
CH$NAME: Phosphonoalanine
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-bfdad272f458c80ee240
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.100 1099011.0 102
  71.000 1237625.0 114
  77.500 643565.0 59
  78.100 10806941.5 999
  78.900 6321788.5 584
  107.400 24752.5 2
  131.500 54455.5 5
  149.800 29703.0 3
//