MassBank Record: UT000003



 11,12-EET; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000003
RECORD_TITLE: 11,12-EET; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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-0976000000-d02b4919f6bf79b000d8 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 127.200 20833.3 34 139.280 12500.0 20 147.200 20833.3 34 149.163 150000.0 243 151.040 12500.0 20 153.200 33333.3 54 159.040 8333.3 13 161.200 25000.0 40 163.112 104166.7 169 167.064 616666.7 999 169.020 12500.0 20 177.096 54166.7 88 179.120 83333.3 135 181.120 16666.7 27 191.120 12500.0 20 193.200 16666.7 27 201.280 12500.0 20 203.120 75000.0 121 207.040 8333.3 13 219.360 16666.7 27 221.040 16666.7 27 223.280 8333.3 13 229.176 87500.0 142 247.200 12500.0 20 255.120 8333.3 13 257.196 495833.3 803 262.960 8333.3 13 275.127 116666.7 189 275.280 41666.7 68 283.040 12500.0 20 283.200 8333.3 13 291.154 41666.7 68 301.064 216666.7 351 301.248 62500.0 101 319.189 595833.3 965 //