MassBank Record: UT000265



 9-HpOTrE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000265
RECORD_TITLE: 9-HpOTrE; LC-ESI-QIT; MS2; CE:25 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 25 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$SPLASH: splash10-0adm-0491000000-5ebe3ab6f5e4f1423635 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 119.120 6250.0 21 124.940 9375.0 31 125.200 6250.0 21 152.080 12500.0 42 167.040 9375.0 31 171.080 168750.0 562 171.360 9375.0 31 179.120 6250.0 21 185.062 153125.0 510 185.360 9375.0 31 191.120 9375.0 31 197.063 62500.0 208 197.280 15625.0 52 209.200 178125.0 593 211.100 25000.0 83 217.200 12500.0 42 223.040 9375.0 31 227.196 256250.0 853 229.216 15625.0 52 247.154 100000.0 333 265.120 9375.0 31 273.130 21875.0 73 275.040 46875.0 156 290.880 15625.0 52 291.118 300000.0 999 309.040 87500.0 291 309.280 46875.0 156 //