MassBank Record: UT000043



 13-HODE; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000043
RECORD_TITLE: 13-HODE; LC-ESI-QIT; MS2; CE:40 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$NAME: 13-HODE CH$NAME: 13S-hydroxy-9Z,11E-octadecadienoic acid CH$NAME: 13-Hydroxyoctadeca-9,11-dienoic acid CH$NAME: 13(S)-HODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O3 CH$EXACT_MASS: 296.23514 CH$SMILES: CCCCCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ CH$LINK: CAS 29623-28-7 CH$LINK: CAYMAN 38610 CH$LINK: LIPIDBANK DFA8023 CH$LINK: NIKKAJI J360.977D
AC$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 40 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$SPLASH: splash10-002b-0490000000-b07977e82ec1beabd69e PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 113.040 5000.0 9 171.040 5000.0 9 177.138 17500.0 30 179.120 15000.0 26 181.120 7500.0 13 194.720 5000.0 9 195.137 415000.0 715 197.120 10000.0 17 205.200 10000.0 17 220.160 12500.0 22 223.040 10000.0 17 223.200 10000.0 17 233.120 7500.0 13 251.200 7500.0 13 259.120 27500.0 47 259.280 12500.0 22 267.200 5000.0 9 275.200 7500.0 13 277.142 580000.0 999 293.120 5000.0 9 295.125 310000.0 534 //