MassBank Record: UT000069



 13-HPODE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000069
RECORD_TITLE: 13-HPODE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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: splash10-03ka-0291000000-17440de6012836f1b0ae PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 141.280 6250.0 171 149.200 9375.0 257 183.040 9375.0 257 195.120 15625.0 428 197.120 9375.0 257 205.011 32291.7 885 211.120 30208.3 828 211.280 15625.0 428 222.880 15625.0 428 223.104 36458.3 999 223.280 6250.0 171 249.040 15625.0 428 265.240 9375.0 257 291.200 6250.0 171 293.243 13541.7 371 311.120 27083.3 742 //