MassBank Record: UT000248



 9-HOTrE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000248
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:30 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$NAME: 9-HOTrE CH$NAME: 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid CH$NAME: 9(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 CH$LINK: CAS 89886-42-0 CH$LINK: CAYMAN 39420
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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: splash10-00fr-0390000000-d0aa4e6a498cc53c4c32 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 121.120 6250.0 2 125.053 25000.0 7 149.200 9375.0 2 153.120 18750.0 5 163.080 6250.0 2 167.120 9375.0 2 171.093 2728125.0 718 172.000 12500.0 3 177.131 75000.0 20 183.040 6250.0 2 185.110 296875.0 78 189.040 6250.0 2 192.160 59375.0 16 193.127 146875.0 39 195.200 6250.0 2 197.080 62500.0 16 218.000 18750.0 5 219.200 9375.0 2 220.107 740625.0 195 220.720 15625.0 4 221.136 1284375.0 338 222.160 9375.0 2 222.480 6250.0 2 231.183 818750.0 216 231.600 9375.0 2 233.120 6250.0 2 236.073 700000.0 184 247.120 12500.0 3 249.152 100000.0 26 257.142 96875.0 26 259.253 15625.0 4 265.120 12500.0 3 273.280 15625.0 4 275.155 3793750.0 999 275.600 15625.0 4 291.040 6250.0 2 293.150 1378125.0 363 //