MassBank Record: UT000062



 13-HOTrE; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000062
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V AC$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-bce3f2d5412c6e5b51b5 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 97.020 37500.0 46 147.920 21875.0 27 177.040 146875.0 179 190.000 28125.0 34 190.140 9375.0 11 192.080 140625.0 172 195.240 15625.0 19 205.068 259375.0 316 205.520 12500.0 15 217.040 12500.0 15 220.107 703125.0 858 221.115 818750.0 999 223.040 6250.0 8 223.200 9375.0 11 236.240 6250.0 8 293.120 18750.0 23 //