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MassBank Record: KO000112

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: KO000112
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: Ciliatine
CH$NAME: (2-Aminoethyl)phosphonate
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-491faad42a589708f2d7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.000 19802.0 2
  62.900 1000001.0 100
  77.000 173267.5 17
  78.100 118812.0 12
  79.000 9940604.0 999
  79.900 99010.0 10
//

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