ACCESSION: MSBNK-Keio_Univ-KO002171
RECORD_TITLE: Ciliatine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0032-9000000000-153acff46a55aa042cec
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.100 24752.5 11
  63.000 202970.5 90
  65.100 202970.5 90
  79.100 1727724.5 766
  80.200 183168.5 81
  81.000 2252477.5 999
  91.100 287129.0 127
  97.100 960397.0 426
  98.900 1356437.0 602
  108.500 19802.0 9
  109.300 306931.0 136
//