MassBank Record: UT000048



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000048
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:20 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 20 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$SPLASH: splash10-0006-0190000000-b6114696703a0b235167 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 112.960 25000.0 1 149.209 915625.0 45 150.080 15625.0 1 154.800 12500.0 1 162.960 15625.0 1 173.200 12500.0 1 175.113 115625.0 6 177.240 184375.0 9 191.320 68750.0 3 192.720 18750.0 1 193.188 3831250.0 187 194.060 53125.0 3 194.393 178125.0 9 195.140 68750.0 3 195.360 15625.0 1 196.587 12500.0 1 197.040 28125.0 1 220.205 250000.0 12 221.206 1209375.0 59 221.920 28125.0 1 222.080 15625.0 1 222.240 25000.0 1 222.400 12500.0 1 223.040 50000.0 2 223.331 46875.0 2 224.800 15625.0 1 225.600 12500.0 1 231.286 3775000.0 185 231.737 140625.0 7 231.920 146875.0 7 232.235 87500.0 4 232.560 40625.0 2 232.960 15625.0 1 233.867 21875.0 1 236.118 1584375.0 77 236.800 34375.0 2 237.100 50000.0 2 237.449 62500.0 3 238.720 12500.0 1 249.280 359375.0 18 257.120 37500.0 2 257.371 21875.0 1 275.227 9168750.0 448 275.966 134375.0 7 276.320 37500.0 2 276.531 81250.0 4 276.800 43750.0 2 276.960 21875.0 1 277.872 18750.0 1 292.640 12500.0 1 293.149 20431250.0 999 293.938 28125.0 1 //