MassBank Record: UT000240



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

ACCESSION: UT000240
RECORD_TITLE: 9-HODE; 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$NAME: 9-HODE CH$NAME: 9S-hydroxy-10E,12Z-octadecadienoic acid CH$NAME: (10E,12Z)-9-Hydroxy-10,12-octadecadienoic acid CH$NAME: 9(S)-HODE CH$NAME: (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid CH$NAME: (9S)-Hydroxyoctadecadienoic acid CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O3 CH$EXACT_MASS: 296.23514 CH$SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ CH$LINK: CAS 73543-67-6 CH$LINK: CAYMAN 38410 CH$LINK: CHEBI 34496 CH$LINK: KEGG C14767 CH$LINK: LIPIDBANK DFA0376 CH$LINK: NIKKAJI J365.920H
AC$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$SPLASH: splash10-004i-0390000000-038ea285dd347f7058bd PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 123.040 7500.0 1 124.984 30000.0 6 127.040 17500.0 3 141.040 12500.0 2 151.280 12500.0 2 153.080 22500.0 4 155.040 5000.0 1 169.120 5000.0 1 171.075 2482500.0 459 179.200 7500.0 1 185.000 37500.0 7 185.280 7500.0 1 205.200 30000.0 6 221.040 30000.0 6 222.240 25000.0 5 223.120 20000.0 4 227.170 22500.0 4 231.200 5000.0 1 233.147 187500.0 35 241.280 5000.0 1 249.200 7500.0 1 251.240 52500.0 10 257.120 17500.0 3 259.168 120000.0 22 267.168 32500.0 6 275.167 60000.0 11 277.171 5397500.0 999 277.840 5000.0 1 278.000 7500.0 1 293.200 35000.0 6 295.146 1245000.0 230 //