MassBank Record: UT000040



 13-HODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000040
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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$LINK: NIKKAJI J360.977D CH$LINK: INCHIKEY HNICUWMFWZBIFP-KDFHGORWSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-0002-0190000000-7992ef64c6fcce6d905f PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 113.080 15000.0 1 171.173 22500.0 1 177.120 35000.0 2 177.280 15000.0 1 179.224 100000.0 4 181.120 15000.0 1 181.260 30000.0 1 194.480 25000.0 1 194.750 12500.0 1 195.167 4302500.0 187 195.760 155000.0 7 196.023 82500.0 4 196.353 150000.0 7 196.603 67500.0 3 196.940 27500.0 1 197.234 22500.0 1 197.840 15000.0 1 223.232 15000.0 1 227.200 22500.0 1 227.600 12500.0 1 233.247 232500.0 10 251.300 122500.0 5 259.305 42500.0 2 277.251 6745000.0 294 278.034 287500.0 13 278.240 67500.0 3 278.400 30000.0 1 278.610 92500.0 4 278.880 17500.0 1 279.160 32500.0 1 280.480 20000.0 1 293.329 60000.0 3 295.161 22927500.0 999 295.845 90000.0 4 296.057 25000.0 1 296.336 25000.0 1 296.580 22500.0 1 296.960 17500.0 1 //