MassBank Record: UT000058



 13-HOTrE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000058
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:25 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$NAME: 13-HOTrE CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid CH$NAME: 13(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 CH$LINK: CAS 87984-82-5 CH$LINK: CAYMAN 39620 CH$LINK: NIKKAJI J532.646J
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-0006-0190000000-611db8c3570764b35843 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 171.120 18750.0 1 177.074 106250.0 8 179.184 131250.0 10 179.480 9375.0 1 181.280 12500.0 1 183.200 18750.0 1 184.960 9375.0 1 191.120 15625.0 1 192.183 12500.0 1 193.246 218750.0 16 193.440 9375.0 1 195.171 1937500.0 141 195.680 12500.0 1 196.160 196875.0 14 196.320 71875.0 5 196.480 12500.0 1 196.800 40625.0 3 205.170 612500.0 44 205.600 9375.0 1 205.840 9375.0 1 206.640 9375.0 1 211.200 9375.0 1 220.151 556250.0 40 220.800 18750.0 1 221.148 1428125.0 104 221.840 28125.0 2 222.240 9375.0 1 222.440 28125.0 2 223.152 890625.0 65 223.680 25000.0 2 224.080 50000.0 4 224.251 37500.0 3 224.480 9375.0 1 231.216 587500.0 43 235.200 28125.0 2 236.105 1371875.0 100 236.547 31250.0 2 236.720 12500.0 1 237.120 21875.0 2 249.284 165625.0 12 265.217 196875.0 14 274.720 9375.0 1 275.212 2065625.0 150 276.480 9375.0 1 291.280 18750.0 1 293.154 13768750.0 999 293.972 53125.0 4 //