MassBank Record: UT000001



 11,12-EET; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000001
RECORD_TITLE: 11,12-EET; LC-ESI-QIT; MS2; CE:20 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$NAME: 11,12-EET CH$NAME: 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid CH$NAME: (5Z,8Z,11R,12S,14Z)-11,12-Epoxy-5,8,14-icosatrienoic acid CH$NAME: (+-)11(12)-EpETrE CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1 CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- CH$LINK: CAYMAN 55051 CH$LINK: LIPIDBANK XPR6302 CH$LINK: NIKKAJI J428.163B
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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-0339000000-4fb9c290b13fb51c5dbb PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 123.120 12500.0 1 135.200 29166.7 3 139.200 29166.7 3 145.180 16666.7 2 147.040 12500.0 1 149.136 362500.0 39 149.920 12500.0 1 150.320 20833.3 2 150.560 12500.0 1 150.880 8333.3 1 151.280 12500.0 1 153.360 12500.0 1 155.040 16666.7 2 155.296 20833.3 2 159.100 12500.0 1 161.280 45833.3 5 162.640 8333.3 1 163.155 400000.0 43 167.145 2120833.3 230 167.808 37500.0 4 168.400 45833.3 5 169.060 62500.0 7 169.680 12500.0 1 175.177 70833.3 8 175.520 12500.0 1 177.120 37500.0 4 179.114 845833.3 92 179.509 50000.0 5 179.740 12500.0 1 179.920 20833.3 2 180.168 41666.7 5 181.040 12500.0 1 181.440 12500.0 1 189.280 16666.7 2 191.120 12500.0 1 195.040 29166.7 3 195.280 20833.3 2 203.235 208333.3 23 203.440 25000.0 3 205.200 8333.3 1 205.680 8333.3 1 206.960 33333.3 4 207.200 33333.3 4 207.360 12500.0 1 208.088 116666.7 13 219.232 129166.7 14 220.880 8333.3 1 221.120 37500.0 4 223.280 8333.3 1 229.120 45833.3 5 257.283 2345833.3 254 257.920 37500.0 4 258.320 16666.7 2 258.733 29166.7 3 259.320 8333.3 1 273.120 25000.0 3 275.268 895833.3 97 282.880 12500.0 1 283.230 37500.0 4 291.251 87500.0 9 291.520 25000.0 3 301.242 2345833.3 254 302.000 29166.7 3 302.400 16666.7 2 319.155 9216666.7 999 319.800 16666.7 2 //