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MassBank Record: KO002172

Ciliatine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002172
RECORD_TITLE: Ciliatine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01qa-9000000000-8bb308bfbd03622244dd
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  45.800 39604.0 43
  46.900 94059.5 102
  48.700 9901.0 11
  63.000 485149.0 526
  65.100 54455.5 59
  79.100 381188.5 414
  79.900 29703.0 32
  81.000 920793.0 999
  90.800 19802.0 21
  97.100 94059.5 102
  97.400 19802.0 21
  98.800 346535.0 376
//

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