MassBank Record: UT000059



 13-HOTrE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000059
RECORD_TITLE: 13-HOTrE; 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$NAME: 13-HOTrE CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid CH$NAME: 13(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 CH$LINK: CAS 87984-82-5 CH$LINK: CAYMAN 39620 CH$LINK: NIKKAJI J532.646J
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: splash10-006x-0190000000-d1b798affec3bba8589a PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 96.880 9375.0 2 151.280 6250.0 1 169.102 34375.0 8 177.200 25000.0 6 179.146 196875.0 43 181.093 40625.0 9 183.040 15625.0 3 185.200 12500.0 3 191.280 18750.0 4 192.064 37500.0 8 192.240 25000.0 6 193.142 175000.0 39 195.127 1315625.0 290 195.520 28125.0 6 196.160 25000.0 6 197.040 12500.0 3 197.280 12500.0 3 197.440 12500.0 3 203.200 6250.0 1 205.097 675000.0 149 206.320 15625.0 3 211.280 6250.0 1 220.137 671875.0 148 221.131 1481250.0 327 221.920 18750.0 4 222.400 9375.0 2 223.099 896875.0 198 231.208 243750.0 54 235.170 21875.0 5 236.081 931250.0 206 237.040 18750.0 4 249.186 200000.0 44 257.200 15625.0 3 257.360 18750.0 4 265.200 168750.0 37 275.169 1181250.0 261 275.920 9375.0 2 291.120 9375.0 2 291.360 9375.0 2 293.137 4525000.0 999 293.973 25000.0 6 //