MassBank Record: UT000066



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

ACCESSION: UT000066
RECORD_TITLE: 13-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$NAME: 13-HPODE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-0006-0093000000-25c57c537aeb788196a0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 113.040 34375.0 13 113.200 9375.0 3 153.040 6250.0 2 167.040 6250.0 2 171.120 6250.0 2 177.120 12500.0 5 195.200 48958.3 18 197.090 21875.0 8 211.120 39583.3 15 223.072 46875.0 17 223.200 19791.7 7 249.127 70833.3 26 249.520 15625.0 6 275.120 12500.0 5 291.120 9375.0 3 293.138 2695833.3 999 293.780 9375.0 3 295.040 6250.0 2 311.164 1088541.7 403 //