MassBank Record: UT000257



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

ACCESSION: UT000257
RECORD_TITLE: 9-HPODE; 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$NAME: 9-HPODE CH$NAME: 9-hydroperoxy-10E,12Z-octadecadienoic acid CH$NAME: (10E,12Z)-9-(Hydroperoxy)-10,12-octadecadienoic acid CH$NAME: 9(S)-HpODE CH$NAME: (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid CH$NAME: 9(S)-HPOD CH$NAME: 9(S)-HPODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O4 CH$EXACT_MASS: 312.23006 CH$SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6?,14-11+ CH$LINK: CAS 29774-12-7 CH$LINK: CAYMAN 48410 CH$LINK: CHEBI 34498 CH$LINK: KEGG C14827 CH$LINK: LIPIDBANK DFA8001 CH$LINK: NIKKAJI J711.800G
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: splash10-0006-0593000000-dd9fbb61e1ba8109b195 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 96.960 10000.0 17 123.160 7500.0 13 125.120 25000.0 43 141.040 10000.0 17 149.040 10000.0 17 155.120 5000.0 9 171.114 57500.0 98 185.057 220000.0 374 195.040 17500.0 30 197.120 40000.0 68 223.320 10000.0 17 249.200 20000.0 34 257.360 5000.0 9 265.040 5000.0 9 275.200 15000.0 26 278.960 12500.0 21 293.150 587500.0 999 311.100 207500.0 353 311.360 25000.0 43 //