MassBank Record: UT000051



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000051
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:35 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 35 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$SPLASH: splash10-00di-0190000000-d7a941dc98e660294694 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 82.960 6250.0 5 97.120 12500.0 9 113.120 68750.0 50 139.120 12500.0 9 149.120 31250.0 23 157.100 12500.0 9 163.120 15625.0 11 173.040 15625.0 11 175.040 37500.0 27 177.120 106250.0 77 189.040 9375.0 7 190.940 9375.0 7 191.240 9375.0 7 192.080 78125.0 56 192.720 6250.0 5 193.079 350000.0 253 193.410 15625.0 11 194.960 50000.0 36 195.138 50000.0 36 203.152 109375.0 79 204.880 9375.0 7 205.120 9375.0 7 216.960 6250.0 5 218.240 12500.0 9 220.133 781250.0 564 221.122 1384375.0 999 223.040 6250.0 5 229.280 6250.0 5 231.174 362500.0 262 236.052 378125.0 273 249.120 15625.0 11 249.280 15625.0 11 255.040 9375.0 7 257.108 87500.0 63 275.124 531250.0 383 293.138 231250.0 167 293.360 53125.0 38 //