ACCESSION: MSBNK-Keio_Univ-KO002299
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: 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 20 V

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

PK$SPLASH: splash10-0fk9-0900000000-1bdc3c8b987a5343acb6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.300 19802.0 2
  68.900 74257.5 6
  70.300 14851.5 1
  72.500 24752.5 2
  83.000 128713.0 10
  89.100 29703.0 2
  91.200 79208.0 6
  92.800 183168.5 14
  95.100 123762.5 10
  97.200 153465.5 12
  98.800 24752.5 2
  105.800 1405942.0 111
  107.000 94059.5 7
  107.400 14851.5 1
  109.000 99010.0 8
  111.200 54455.5 4
  124.100 12702983.0 999
  135.200 3905944.5 307
  137.800 267327.0 21
  152.200 7524760.0 592
  153.100 792080.0 62
  170.100 985149.5 77
//