MassBank Record: MSBNK-Keio_Univ-KO003156
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT