MassBank Record: UT000245



 9-HOTrE; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000245
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V AC$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: splash10-002f-0090000000-964db9fb7680d59f315c PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 153.040 12500.0 1 171.155 2284375.0 114 171.914 153125.0 8 172.320 25000.0 1 172.616 28125.0 1 173.000 56250.0 3 173.520 21875.0 1 176.960 25000.0 1 177.200 43750.0 2 177.760 12500.0 1 193.120 18750.0 1 193.360 12500.0 1 220.053 28125.0 1 220.320 25000.0 1 221.197 703125.0 35 221.680 15625.0 1 221.840 12500.0 1 222.160 12500.0 1 222.400 21875.0 1 223.520 12500.0 1 231.254 2003125.0 100 232.080 18750.0 1 232.560 18750.0 1 236.164 1175000.0 58 236.880 15625.0 1 237.616 12500.0 1 238.080 12500.0 1 238.580 12500.0 1 249.063 25000.0 1 249.280 12500.0 1 257.120 25000.0 1 275.229 11693750.0 582 275.940 175000.0 9 276.253 37500.0 2 276.530 87500.0 4 276.800 40625.0 2 276.960 21875.0 1 277.680 15625.0 1 293.148 20081250.0 999 293.984 37500.0 2 294.240 12500.0 1 //