MassBank Record: UT000267



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

ACCESSION: UT000267
RECORD_TITLE: 9-HpOTrE; 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$NAME: 9-HpOTrE CH$NAME: 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid CH$NAME: 9(S)-HpOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O4 CH$EXACT_MASS: 310.21441 CH$SMILES: CCC=CCC=CC=CC(OO)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6?,14-11+ CH$LINK: CAS 111004-08-1 CH$LINK: CAYMAN 45120 CH$LINK: LIPIDBANK DFA8050
AC$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$SPLASH: splash10-056r-0391000000-bb8b29571da72fb7982c PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 96.720 12500.0 143 153.040 9375.0 107 166.800 6250.0 71 171.100 28125.0 321 185.110 28125.0 321 208.880 12500.0 143 209.040 43750.0 500 209.360 21875.0 250 211.120 9375.0 107 223.200 9375.0 107 227.189 87500.0 999 241.240 9375.0 107 275.120 18750.0 214 308.833 25000.0 285 //