MassBank Record: KO002300

Home Search Record Index Data Privacy Imprint

2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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

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.
  43.9 29703.0 3.0
  55.0 29703.0 3.0
  66.9 59406.0 6.0
  68.7 34653.5 4.0
  73.7 113862.0 12.0
  79.0 198020.0 22.0
  80.0 569308.0 62.0
  81.2 94059.5 10.0
  83.1 143564.0 16.0
  87.6 9901.0 1.0
  91.1 69307.0 8.0
  93.3 396040.0 43.0
  94.9 49505.0 5.0
  95.5 9901.0 1.0
  97.3 212872.0 23.0
  97.9 297030.0 32.0
  105.5 227723.0 25.0
  106.0 6207930.0 677.0
  107.2 198020.0 22.0
  111.3 34653.5 4.0
  113.0 19802.0 2.0
  124.1 4247530.0 463.0
  124.8 24752.5 3.0
  135.1 9163380.0 999.0
  136.0 39604.0 4.0
  138.2 89109.0 10.0
  152.3 905942.0 99.0
  153.1 29703.0 3.0
  170.0 59406.0 6.0
//