MassBank Record: UT000256



 9-HPODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000256
RECORD_TITLE: 9-HPODE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-0006-0291000000-717423736be9a065d39f PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 97.120 20000.0 6 121.120 17500.0 5 125.064 42500.0 13 149.120 15000.0 5 167.120 35000.0 11 171.084 120000.0 36 179.040 5000.0 2 185.099 737500.0 223 197.114 187500.0 57 200.960 12500.0 4 201.120 5000.0 2 211.120 30000.0 9 220.960 7500.0 2 223.120 10000.0 3 249.256 112500.0 34 266.960 7500.0 2 267.200 5000.0 2 275.103 65000.0 20 278.987 20000.0 6 293.160 3300000.0 999 294.000 7500.0 2 311.115 717500.0 217 311.600 7500.0 2 //