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MassBank Record: KO003154

Eflornithine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003154
RECORD_TITLE: Eflornithine; LC-ESI-QQ; MS2; CE:20 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 H097

CH$NAME: Eflornithine
CH$NAME: DL-Ornithine, 2-(difluoromethyl)-
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12F2N2O2
CH$EXACT_MASS: 182.08668
CH$SMILES: NCCCC(N)(C(O)=O)C(F)F
CH$IUPAC: InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
CH$LINK: CAS 67037-37-0
CH$LINK: CHEBI 4761
CH$LINK: CHEMPDB DMO
CH$LINK: KEGG C07997
CH$LINK: NIKKAJI J290.818B
CH$LINK: PUBCHEM SID:10198
CH$LINK: INCHIKEY VLCYCQAOQCDTCN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020467

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-0900000000-9a7e6cedd31e8d4feff3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  63.000 232673.5 4
  73.300 49505.0 1
  76.800 54455.5 1
  78.600 39604.0 1
  80.000 84158.5 1
  81.000 34653.5 1
  82.900 39604.0 1
  90.600 14851.5 1
  99.000 29703.0 1
  100.000 94059.5 2
  101.800 44554.5 1
  104.900 1470298.5 25
  108.800 19802.0 1
  114.900 19802.0 1
  120.100 59366396.0 999
  121.200 54455.5 1
  122.100 227723.0 4
  122.900 163366.5 3
  132.900 34653.5 1
  137.300 44554.5 1
  145.900 19802.0 1
  147.200 118812.0 2
  165.400 2569309.5 43
  166.300 48054503.5 809
  183.300 2554458.0 43
//

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