MassBank Record: UT000044



 13-HODE; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000044
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V AC$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: splash10-004i-0190000000-1889f4583de925a0993b PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 195.200 30000.0 343 205.120 12500.0 143 221.120 10000.0 114 222.080 15000.0 171 223.040 10000.0 114 233.120 7500.0 86 259.280 10000.0 114 277.156 87500.0 999 //