ACCESSION: MSBNK-Keio_Univ-KO000114
RECORD_TITLE: 1-Aminoethylphosphonic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A057

CH$NAME: 1-Aminoethylphosphonate
CH$NAME: D-(1-Aminoethyl)phosphonic acid
CH$NAME: D-(1-Aminoethyl)phosphonate
CH$NAME: 1-Aminoethylphosphonic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₂H₈NO₃P
CH$EXACT_MASS: 125.02418
CH$SMILES: CC(N)P(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1
CH$LINK: CAS 6323-97-3
CH$LINK: KEGG C03782
CH$LINK: NIKKAJI J81.190D
CH$LINK: PUBCHEM SID:6533
CH$LINK: INCHIKEY UIQSKEDQPSEGAU-UWTATZPHSA-N
CH$LINK: COMPTOX DTXSID10976121

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$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01x0-9400000000-552baf6cd911232d4936
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.100 108911.0 8
  60.100 103960.5 8
  63.200 8534662.0 629
  78.900 1950497.0 144
  80.000 2148517.0 158
  81.100 12990112.0 957
  95.200 34653.5 3
  107.100 39604.0 3
  123.600 767327.5 57
  124.100 13554469.0 999
//