MassBank Record: KO003155

Home Search Record Index Data Privacy Imprint

Eflornithine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003155
RECORD_TITLE: Eflornithine; LC-ESI-QQ; MS2; CE:30 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$EXACT_MASS: 182.0866800000000012005330063402652740478515625
CH$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$LINK: COMPTOX DTXSID3020467
CH$LINK: INCHIKEY VLCYCQAOQCDTCN-UHFFFAOYSA-N
CH$LINK: KEGG C07997
CH$LINK: NIKKAJI J290.818B
CH$LINK: PUBCHEM SID:10198

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 30 V

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

PK$SPLASH: splash10-00di-0900000000-83896c5cd4b28a1aeb5b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  40.500 24752.5 1
  54.900 24752.5 1
  62.900 103960.5 1
  68.400 24752.5 1
  69.200 143564.5 2
  69.900 336634.0 4
  72.800 1257427.0 14
  77.000 99010.0 1
  78.000 138614.0 2
  78.400 19802.0 1
  79.900 1450496.5 16
  82.200 49505.0 1
  82.700 34653.5 1
  85.400 29703.0 1
  86.600 14851.5 1
  90.800 34653.5 1
  91.800 74257.5 1
  92.400 29703.0 1
  94.900 44554.5 1
  97.700 24752.5 1
  98.000 39604.0 1
  100.100 2193071.5 24
  101.900 113861.5 1
  105.200 118812.0 1
  105.700 49505.0 1
  107.200 64356.5 1
  110.100 14851.5 1
  115.400 19802.0 1
  118.200 64356.5 1
  118.400 49505.0 1
  120.200 89807020.5 999
  121.300 148515.0 2
  122.200 168317.0 2
  123.100 94059.5 1
  138.000 39604.0 1
  148.200 29703.0 1
  166.300 2054457.5 23
  167.400 19802.0 1
  236.700 9901.0 1
//