MassBank Record: MSBNK-Keio_Univ-KO003154
ACCESSION: MSBNK-Keio_Univ-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
//