MassBank Record: UT000047



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000047
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:15 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 15 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$SPLASH: splash10-0006-0090000000-e75b85cfef7a9df734b0 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 149.194 406250.0 13 175.040 25000.0 1 177.233 37500.0 1 177.600 15625.0 1 191.120 21875.0 1 191.360 15625.0 1 192.320 21875.0 1 192.693 25000.0 1 193.214 2387500.0 78 194.080 34375.0 1 194.379 115625.0 4 194.880 59375.0 2 195.136 21875.0 1 195.360 21875.0 1 220.320 15625.0 1 221.260 618750.0 20 221.600 40625.0 1 221.920 34375.0 1 222.120 15625.0 1 222.436 28125.0 1 231.325 2290625.0 75 231.920 25000.0 1 232.176 31250.0 1 232.528 68750.0 2 236.198 1159375.0 38 236.813 31250.0 1 237.440 25000.0 1 237.680 18750.0 1 238.640 15625.0 1 249.200 90625.0 3 275.286 6343750.0 208 275.936 306250.0 10 276.328 150000.0 5 276.640 34375.0 1 276.880 28125.0 1 277.120 15625.0 1 277.280 15625.0 1 277.480 28125.0 1 293.148 30396875.0 999 293.971 96875.0 3 294.590 25000.0 1 294.800 18750.0 1 //