MassBank Record: UT000250



 9-HOTrE; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000250
RECORD_TITLE: 9-HOTrE; 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$NAME: 9-HOTrE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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-0390000000-9efc46b0fd9bbf043338 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 96.960 9375.0 8 97.200 6250.0 5 124.960 15625.0 13 153.120 9375.0 8 170.800 56250.0 48 171.071 546875.0 469 177.056 37500.0 32 185.088 40625.0 35 192.080 137500.0 118 193.120 59375.0 51 193.440 6250.0 5 205.027 43750.0 37 216.880 6250.0 5 218.053 15625.0 13 219.680 9375.0 8 220.119 940625.0 806 221.110 1165625.0 999 223.040 9375.0 8 231.040 6250.0 5 236.046 106250.0 91 257.120 9375.0 8 275.182 125000.0 107 293.040 15625.0 13 //