MassBank Record: UT000002



 11,12-EET; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000002
RECORD_TITLE: 11,12-EET; 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$NAME: 11,12-EET CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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-0669000000-b0d77e349e7e8e01c217 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 116.960 8333.3 2 119.040 12500.0 3 127.040 12500.0 3 127.200 16666.7 4 131.120 16666.7 4 135.056 41666.7 9 139.150 50000.0 11 145.120 20833.3 5 147.027 25000.0 6 149.102 500000.0 114 150.880 12500.0 3 151.120 20833.3 5 153.111 91666.7 21 155.120 33333.3 8 155.280 16666.7 4 159.080 20833.3 5 161.040 66666.7 15 163.112 354166.7 80 165.040 16666.7 4 165.220 12500.0 3 167.116 2020833.3 459 169.048 83333.3 19 169.200 25000.0 6 175.167 70833.3 16 177.091 166666.7 38 179.175 620833.3 141 180.800 8333.3 2 181.144 100000.0 23 189.120 33333.3 8 191.120 20833.3 5 193.120 20833.3 5 195.150 20833.3 5 201.120 20833.3 5 203.163 200000.0 45 203.360 29166.7 7 205.067 33333.3 8 207.105 83333.3 19 207.280 16666.7 4 208.107 16666.7 4 211.072 50000.0 11 213.120 20833.3 5 214.960 8333.3 2 219.140 87500.0 20 221.131 125000.0 28 223.120 33333.3 8 229.149 158333.3 36 231.120 20833.3 5 231.760 16666.7 4 255.200 8333.3 2 256.800 16666.7 4 257.211 2229166.7 507 259.120 12500.0 3 263.200 20833.3 5 273.200 29166.7 7 275.207 795833.3 181 275.680 8333.3 2 283.120 58333.3 13 283.307 33333.3 8 291.183 254166.7 58 301.177 1745833.3 397 319.155 4395833.3 999 319.680 33333.3 8 //