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MassBank Record: KO003153

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

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

ACCESSION: KO003153
RECORD_TITLE: Eflornithine; 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 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-df91c4b4acdcbe7cee41
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.100 153465.5 1
  72.900 39604.0 1
  76.600 19802.0 1
  80.600 34653.5 1
  82.800 49505.0 1
  90.600 74257.5 1
  97.100 24752.5 1
  104.900 5920798.0 52
  107.100 133663.5 1
  108.600 163366.5 1
  112.500 29703.0 1
  120.000 2257428.0 20
  120.800 153465.5 1
  122.400 108911.0 1
  123.400 410891.5 4
  124.500 44554.5 1
  146.800 257426.0 2
  151.100 128713.0 1
  165.300 4207925.0 37
  166.300 27930721.0 244
  183.100 114465461.0 999
  183.800 143564.5 1
//

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