MassBank Record: UT000264



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

ACCESSION: UT000264
RECORD_TITLE: 9-HpOTrE; 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$NAME: 9-HpOTrE CH$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 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$SPLASH: splash10-0006-0191000000-0e372ba4aed1f382c17e PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 125.080 25000.0 15 149.120 15625.0 10 171.144 87500.0 54 184.240 6250.0 4 185.040 365625.0 225 193.120 9375.0 6 197.072 50000.0 31 209.120 156250.0 96 211.200 18750.0 12 222.990 40625.0 25 223.200 40625.0 25 227.120 150000.0 92 229.147 128125.0 79 231.223 15625.0 10 247.128 106250.0 65 255.120 15625.0 10 263.120 18750.0 12 273.141 156250.0 96 275.156 68750.0 42 277.200 12500.0 8 289.040 15625.0 10 291.144 1625000.0 999 309.156 359375.0 221 309.600 12500.0 8 //