ACCESSION: MSBNK-Keio_Univ-KO002170
RECORD_TITLE: Ciliatine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0532-9200000000-f968f3259dabab10712e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.700 9901.0 3
  43.000 29703.0 8
  62.700 19802.0 5
  64.700 113861.5 31
  79.000 1950497.0 536
  80.000 292079.5 80
  81.000 3633667.0 999
  90.800 1297031.0 357
  97.100 2633666.0 724
  98.000 168317.0 46
  99.000 2519804.5 693
  109.100 3361389.5 924
  116.700 14851.5 4
  126.200 9901.0 3
//