MassBank Record: UT000042



 13-HODE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000042
RECORD_TITLE: 13-HODE; 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$NAME: 13-HODE CH$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 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$SPLASH: splash10-002b-0290000000-8d916729fc9d3c641bca PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 99.013 12500.0 4 113.152 40000.0 13 159.120 5000.0 2 169.040 20000.0 7 169.200 7500.0 3 171.060 7500.0 3 177.145 112500.0 38 179.120 130000.0 44 181.104 37500.0 13 187.120 7500.0 3 195.111 1387500.0 465 196.960 10000.0 3 197.120 17500.0 6 205.132 40000.0 13 222.160 7500.0 3 223.160 42500.0 14 227.180 30000.0 10 233.214 100000.0 33 251.229 37500.0 13 259.184 57500.0 19 267.200 10000.0 3 275.166 45000.0 15 277.180 2982500.0 999 292.960 15000.0 5 293.140 17500.0 6 295.154 2865000.0 960 //