MassBank Record: UT000239



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

ACCESSION: UT000239
RECORD_TITLE: 9-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$NAME: 9-HODE CH$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 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$SPLASH: splash10-004i-0290000000-220ca0a58c48770d6533 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 125.060 22500.0 2 127.120 7500.0 1 141.110 32500.0 3 151.100 37500.0 3 151.280 12500.0 1 152.960 10000.0 1 153.125 62500.0 5 153.840 7500.0 1 163.200 7500.0 1 171.125 4860000.0 380 171.692 57500.0 4 172.142 190000.0 15 172.552 57500.0 4 172.720 20000.0 2 173.280 17500.0 1 173.630 12500.0 1 174.320 10000.0 1 175.120 12500.0 1 179.280 7500.0 1 185.120 30000.0 2 185.360 7500.0 1 195.200 15000.0 1 197.120 7500.0 1 197.280 7500.0 1 205.120 30000.0 2 221.200 12500.0 1 222.240 17500.0 1 223.040 12500.0 1 223.240 7500.0 1 227.200 27500.0 2 233.278 372500.0 29 241.200 15000.0 1 251.259 165000.0 13 259.224 172500.0 13 267.220 47500.0 4 267.427 12500.0 1 275.150 137500.0 11 277.184 12785000.0 999 277.973 87500.0 7 278.240 15000.0 1 278.427 10000.0 1 278.640 15000.0 1 293.160 67500.0 5 293.420 15000.0 1 295.158 6167500.0 482 295.840 15000.0 1 296.053 10000.0 1 //