ACCESSION: MSBNK-Keio_Univ-KO002169
RECORD_TITLE: Ciliatine; 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 A056

CH$NAME: 2-Aminoethylphosphonate
CH$NAME: (2-Aminoethyl)phosphonate
CH$NAME: Ciliatine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂H₈NO₃P
CH$EXACT_MASS: 125.02418
CH$SMILES: NCCP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CHEBI 15573
CH$LINK: KEGG C03557
CH$LINK: PUBCHEM SID:6353
CH$LINK: INCHIKEY QQVDJLLNRSOCEL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10174362

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$FOCUSED_ION: PRECURSOR_M/Z 126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-2900000000-2358a14673517ff9fa21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  36.100 44554.5 3
  43.900 49505.0 3
  55.000 59406.0 4
  72.300 14851.5 1
  78.900 272277.5 16
  79.900 188119.0 11
  80.700 945545.5 57
  82.800 14851.5 1
  91.100 589109.5 36
  93.800 64356.5 4
  97.100 2381190.5 144
  97.800 198020.0 12
  98.900 1133664.5 69
  108.200 509901.5 31
  109.100 16500016.5 999
  125.900 4559410.5 276
  127.000 44554.5 3
  169.600 9901.0 1
//