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MassBank Record: KO000202

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: KO000202
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: 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 30 V

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

PK$SPLASH: splash10-004i-9000000000-d60e9dd01c1955aa2a29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.900 306931.0 18
  70.900 1960398.0 115
  78.000 17044571.5 999
  79.100 5643570.0 331
  83.100 29703.0 2
  94.500 34653.5 2
  106.700 64356.5 4
  107.100 34653.5 2
  123.200 24752.5 1
  131.800 103960.5 6
  133.100 24752.5 1
  150.100 1797031.5 105
  168.000 158416.0 9
//

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