MassBank Record: UT000057



 13-HOTrE; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000057
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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 CH$LINK: INCHIKEY KLLGGGQNRTVBSU-FQSPHKRJSA-N
AC$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$SPLASH: splash10-0006-0090000000-880620469be0810d1a6f PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 170.960 81250.0 3 171.168 31250.0 1 179.200 12500.0 1 183.160 15625.0 1 193.252 78125.0 3 195.227 1140625.0 48 195.813 15625.0 1 196.157 396875.0 17 205.155 325000.0 14 206.160 12500.0 1 220.120 137500.0 6 220.780 12500.0 1 221.202 1325000.0 56 221.890 78125.0 3 222.400 28125.0 1 222.712 43750.0 2 223.225 512500.0 21 223.600 15625.0 1 223.760 21875.0 1 224.178 168750.0 7 231.257 312500.0 13 235.308 103125.0 4 236.150 1390625.0 58 236.880 43750.0 2 237.190 28125.0 1 237.360 12500.0 1 237.760 18750.0 1 249.280 178125.0 7 265.280 21875.0 1 275.263 1706250.0 71 275.950 18750.0 1 276.307 31250.0 1 291.260 12500.0 1 293.147 23846875.0 999 293.971 84375.0 4 294.320 15625.0 1 294.560 15625.0 1 //