MassBank Record: UT000068



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

ACCESSION: UT000068
RECORD_TITLE: 13-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$NAME: 13-HPODE CH$NAME: 13S-hydroperoxy-9Z,11E-octadecadienoic acid CH$NAME: 13-Hydroperoxyoctadeca-9,11-dienoic acid CH$NAME: 13(S)-HpODE CH$NAME: (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate CH$NAME: (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid CH$NAME: 13(S)-HPODE CH$NAME: 13S-Hydroperoxy-9Z,11E-octadecadienoic acid CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O4 CH$EXACT_MASS: 312.23006 CH$SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7?,15-12+ CH$LINK: CAS 33964-75-9 CH$LINK: CAYMAN 48610 CH$LINK: CHEBI 15655 CH$LINK: KEGG C04717 CH$LINK: LIPIDBANK DFA8002 CH$LINK: NIKKAJI J360.976F CH$LINK: PUBCHEM 7289
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: splash10-01ox-0293000000-54ff092568106a594328 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 125.120 9375.0 26 155.200 6250.0 18 167.020 9375.0 26 171.120 18750.0 53 180.960 15625.0 44 183.080 6250.0 18 184.960 12500.0 35 185.120 9375.0 26 193.040 6250.0 18 193.200 12500.0 35 195.090 25000.0 70 197.200 12500.0 35 205.040 16666.7 47 211.145 72916.7 205 223.113 115625.0 325 227.120 21875.0 62 249.280 12500.0 35 249.440 12500.0 35 275.120 9375.0 26 293.166 355208.3 999 293.520 12500.0 35 310.880 9375.0 26 311.183 244791.7 688 //