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MassBank Record: KO002168

Ciliatine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002168
RECORD_TITLE: Ciliatine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-7ed849ba1ca308855560
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  36.000 108911.0 3
  51.900 44554.5 1
  54.100 148515.0 4
  61.100 108911.0 3
  62.000 99010.0 3
  64.700 24752.5 1
  66.000 39604.0 1
  72.800 34653.5 1
  76.000 747525.5 22
  79.700 64356.5 2
  83.400 14851.5 1
  91.300 99010.0 3
  94.000 376238.0 11
  96.800 89109.0 3
  97.700 34653.5 1
  107.800 272277.5 8
  109.000 2945547.5 85
  126.100 34579242.5 999
//

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