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MassBank Record: KO003156

Eflornithine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003156
RECORD_TITLE: Eflornithine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-4900000000-3d4818a740257594aecb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  41.800 49505.0 1
  43.900 9901.0 1
  51.000 44554.5 1
  53.200 252475.5 7
  55.200 89109.0 2
  55.500 29703.0 1
  56.400 9901.0 1
  59.000 99010.0 3
  62.700 54455.5 1
  64.900 29703.0 1
  66.000 94059.5 3
  67.300 123762.5 3
  68.900 1727724.5 47
  70.000 2301982.5 63
  70.800 49505.0 1
  72.000 49505.0 1
  73.000 5415847.0 149
  74.100 64356.5 2
  76.600 29703.0 1
  76.900 193069.5 5
  77.700 995050.5 27
  80.200 6980205.0 192
  81.300 49505.0 1
  83.300 153465.5 4
  85.100 64356.5 2
  91.400 99010.0 3
  92.800 19802.0 1
  95.200 19802.0 1
  98.100 351485.5 10
  100.000 5262381.5 145
  102.900 59406.0 2
  105.700 24752.5 1
  108.400 9901.0 1
  118.000 415842.0 11
  120.200 36381224.5 999
  123.300 19802.0 1
  165.900 14851.5 1
//

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