ACCESSION: MSBNK-Keio_Univ-KO000201
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0ufr-4900000000-a387ee1964c407a1e324
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.700 435644.0 21
  77.500 717822.5 34
  78.000 11346546.0 536
  79.000 2396042.0 113
  89.000 49505.0 2
  94.700 24752.5 1
  106.700 19802.0 1
  124.200 84158.5 4
  132.700 39604.0 2
  148.700 29703.0 1
  150.100 21143585.5 999
  153.300 113861.5 5
  167.900 6504957.0 307
//