MassBank Record: UT000041



 13-HODE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000041
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:30 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$NAME: 13-HODE CH$NAME: 13S-hydroxy-9Z,11E-octadecadienoic acid CH$NAME: 13-Hydroxyoctadeca-9,11-dienoic acid CH$NAME: 13(S)-HODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O3 CH$EXACT_MASS: 296.23514 CH$SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ CH$LINK: CAS 29623-28-7 CH$LINK: CAYMAN 38610 CH$LINK: LIPIDBANK DFA8023 CH$LINK: NIKKAJI J360.977D
AC$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 30 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$SPLASH: splash10-0002-0190000000-99278bf5a19c150d8ac7 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 113.102 35000.0 3 169.120 25000.0 2 177.155 125000.0 10 179.204 180000.0 15 180.560 15000.0 1 180.880 7500.0 1 181.096 25000.0 2 181.280 32500.0 3 194.640 7500.0 1 195.152 3725000.0 309 195.880 52500.0 4 196.560 10000.0 1 196.910 12500.0 1 205.360 7500.0 1 222.160 17500.0 1 222.480 15000.0 1 227.200 22500.0 2 227.440 10000.0 1 231.360 7500.0 1 233.290 207500.0 17 239.440 7500.0 1 249.280 7500.0 1 251.040 67500.0 6 251.304 60000.0 5 259.172 65000.0 5 259.360 22500.0 2 259.600 10000.0 1 267.280 12500.0 1 275.120 25000.0 2 275.440 7500.0 1 277.207 6817500.0 566 277.975 62500.0 5 278.240 75000.0 6 278.560 25000.0 2 293.120 102500.0 9 293.280 27500.0 2 295.163 12035000.0 999 295.980 22500.0 2 296.560 30000.0 2 //