MassBank Record: UT000052



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000052
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:40 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 40 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$SPLASH: splash10-00di-0190000000-099e75735d34da7c2c75 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 97.093 31250.0 24 113.120 12500.0 10 119.200 12500.0 10 146.960 6250.0 5 147.120 6250.0 5 163.120 6250.0 5 164.080 9375.0 7 173.120 12500.0 10 174.800 15625.0 12 175.120 21875.0 17 177.063 93750.0 72 191.200 9375.0 7 192.135 168750.0 129 193.132 109375.0 84 201.200 9375.0 7 203.120 31250.0 24 205.080 62500.0 48 218.000 15625.0 12 218.160 9375.0 7 220.117 862500.0 661 221.118 1303125.0 999 221.760 9375.0 7 222.000 6250.0 5 231.040 53125.0 41 231.177 84375.0 65 236.040 84375.0 65 255.040 9375.0 7 257.053 34375.0 26 275.040 59375.0 46 293.213 18750.0 14 //