MassBank Record: UT000049



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000049
RECORD_TITLE: 13-HOTrE(r); 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$NAME: 13-HOTrE(r) CH$NAME: 13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid CH$NAME: 13(S)-HOTrE(gamma) CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O CH$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/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 CH$LINK: CAS 74784-20-6 CH$LINK: CAYMAN 39610 CH$LINK: LIPIDBANK DFA8146
AC$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$SPLASH: splash10-002f-0190000000-154b2d8c67b60822ed18 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 83.020 12500.0 1 85.120 6250.0 1 99.080 6250.0 1 113.084 75000.0 9 113.360 9375.0 1 139.120 6250.0 1 141.120 15625.0 2 149.165 565625.0 66 149.680 6250.0 1 155.280 6250.0 1 156.800 6250.0 1 159.040 9375.0 1 163.040 9375.0 1 163.380 9375.0 1 166.960 12500.0 1 167.160 12500.0 1 173.040 6250.0 1 175.142 165625.0 19 176.320 9375.0 1 177.202 250000.0 29 179.160 21875.0 3 180.320 6250.0 1 189.100 12500.0 1 191.147 143750.0 17 191.520 15625.0 2 192.320 40625.0 5 193.164 3334375.0 388 194.480 50000.0 6 194.800 18750.0 2 195.257 87500.0 10 195.760 21875.0 3 196.080 15625.0 2 203.096 43750.0 5 203.380 9375.0 1 220.160 471875.0 55 220.640 12500.0 1 221.176 1537500.0 179 221.920 71875.0 8 222.560 34375.0 4 223.120 18750.0 2 223.440 12500.0 1 223.867 21875.0 3 224.800 6250.0 1 225.360 9375.0 1 225.520 6250.0 1 229.160 12500.0 1 231.240 3431250.0 399 231.857 53125.0 6 232.116 56250.0 7 232.480 31250.0 4 232.773 18750.0 2 236.073 1212500.0 141 236.829 37500.0 4 237.040 6250.0 1 237.360 6250.0 1 237.760 9375.0 1 239.280 9375.0 1 247.120 6250.0 1 249.245 396875.0 46 249.840 6250.0 1 255.440 9375.0 1 257.194 159375.0 19 275.184 6481250.0 753 275.760 15625.0 2 275.920 21875.0 3 276.080 18750.0 2 276.253 15625.0 2 291.120 9375.0 1 291.280 12500.0 1 293.146 8593750.0 999 293.920 15625.0 2 //