MassBank Record: UT000255



 9-HPODE; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000255
RECORD_TITLE: 9-HPODE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-0006-0091000000-d3e952c0bee692c328e0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 139.040 5000.0 1 149.160 27500.0 4 167.120 5000.0 1 171.093 35000.0 5 185.120 552500.0 84 197.096 102500.0 16 201.200 5000.0 1 209.120 15000.0 2 210.960 12500.0 2 211.120 30000.0 5 223.120 12500.0 2 229.200 5000.0 1 249.240 127500.0 19 249.600 7500.0 1 275.131 77500.0 12 275.280 22500.0 3 275.440 10000.0 2 293.155 6540000.0 999 294.000 25000.0 4 311.113 1157500.0 177 //