ACCESSION: MSBNK-Keio_Univ-KO002300
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-052r-0900000000-21d59f63e5a40bb4cf87
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.900 29703.0 3
  55.000 29703.0 3
  66.900 59406.0 6
  68.700 34653.5 4
  73.700 113861.5 12
  79.000 198020.0 22
  80.000 569307.5 62
  81.200 94059.5 10
  83.100 143564.5 16
  87.600 9901.0 1
  91.100 69307.0 8
  93.300 396040.0 43
  94.900 49505.0 5
  95.500 9901.0 1
  97.300 212871.5 23
  97.900 297030.0 32
  105.500 227723.0 25
  106.000 6207927.0 677
  107.200 198020.0 22
  111.300 34653.5 4
  113.000 19802.0 2
  124.100 4247529.0 463
  124.800 24752.5 3
  135.100 9163375.5 999
  136.000 39604.0 4
  138.200 89109.0 10
  152.300 905941.5 99
  153.100 29703.0 3
  170.000 59406.0 6
//