MassBank Record: UT000184



 5-OxoETE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000184
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 5-OxoETE CH$NAME: 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid CH$NAME: 5-KETE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ CH$LINK: CAS 106154-18-1 CH$LINK: CAYMAN 34250 CH$LINK: LIPIDBANK DFA8156
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-014i-0189000000-5eba1c071b73ab160906 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 95.040 6250.0 1 109.091 131250.0 20 110.720 6250.0 1 110.960 25000.0 4 111.200 18750.0 3 121.143 21875.0 3 123.091 56250.0 9 129.033 128125.0 20 141.040 9375.0 1 149.167 34375.0 5 151.200 9375.0 1 153.040 9375.0 1 155.084 96875.0 15 159.040 6250.0 1 161.200 18750.0 3 163.163 87500.0 14 163.360 6250.0 1 164.960 12500.0 2 167.086 37500.0 6 175.110 168750.0 26 177.120 12500.0 2 179.040 37500.0 6 179.280 9375.0 1 180.947 18750.0 3 181.152 31250.0 5 187.040 9375.0 1 187.200 21875.0 3 195.120 9375.0 1 200.880 9375.0 1 201.040 6250.0 1 203.184 1543750.0 239 203.600 21875.0 3 204.160 6250.0 1 205.200 56250.0 9 207.120 6250.0 1 217.200 6250.0 1 219.280 6250.0 1 220.080 25000.0 4 227.160 62500.0 10 229.120 25000.0 4 231.040 18750.0 3 239.200 31250.0 5 243.120 12500.0 2 244.907 15625.0 2 245.174 590625.0 91 245.520 12500.0 2 255.242 453125.0 70 257.162 181250.0 28 257.440 12500.0 2 271.200 9375.0 1 273.190 1921875.0 297 273.920 12500.0 2 281.200 9375.0 1 299.184 865625.0 134 300.080 9375.0 1 317.133 6462500.0 999 //