ACCESSION: MSBNK-Keio_Univ-KO003157
RECORD_TITLE: Eflornithine; 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 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 50 V

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

PK$SPLASH: splash10-00e9-9300000000-3f52c4f986a5917af0ff
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  40.900 64356.5 11
  42.000 64356.5 11
  43.200 64356.5 11
  46.600 59406.0 10
  48.000 44554.5 8
  51.200 222772.5 38
  53.100 599010.5 103
  54.000 108911.0 19
  59.000 183168.5 32
  66.100 143564.5 25
  67.000 163366.5 28
  68.200 613862.0 106
  69.200 2232675.5 384
  70.200 2242576.5 386
  71.800 64356.5 11
  73.100 2990102.0 514
  76.800 272277.5 47
  78.000 1198021.0 206
  80.100 5806936.5 999
  83.000 128713.0 22
  85.100 158416.0 27
  91.100 59406.0 10
  95.700 19802.0 3
  98.200 232673.5 40
  98.400 29703.0 5
  100.000 1490100.5 256
  102.800 44554.5 8
  118.000 143564.5 25
  119.000 99010.0 17
  120.300 4326737.0 744
//