MassBank Record: UT000249



 9-HOTrE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000249
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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-0490000000-ef91cbeda3df72b9e2e0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 127.040 9375.0 6 149.040 12500.0 8 153.040 12500.0 8 163.040 6250.0 4 165.440 9375.0 6 170.747 18750.0 13 171.085 1487500.0 999 177.040 53125.0 36 185.128 153125.0 103 192.088 125000.0 84 193.040 71875.0 48 197.165 62500.0 42 203.200 6250.0 4 203.920 6250.0 4 204.960 9375.0 6 205.120 15625.0 10 219.920 115625.0 78 220.117 521875.0 350 220.640 12500.0 8 221.118 1375000.0 923 221.720 6250.0 4 222.240 28125.0 19 223.040 6250.0 4 231.126 159375.0 107 231.600 9375.0 6 236.067 271875.0 183 247.200 15625.0 10 249.280 15625.0 10 255.120 6250.0 4 257.100 15625.0 10 265.280 6250.0 4 273.108 43750.0 29 275.113 903125.0 607 293.189 293750.0 197 //