MassBank Record: UT000077



 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000077
RECORD_TITLE: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:30 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$NAME: 13-HpOTrE(r) CH$NAME: 13S-hydroperoxy-6Z,9Z,11E-octadecatrienoic acid CH$NAME: 13(S)-HpOTrE(gamma) CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O4 CH$EXACT_MASS: 310.21441 CH$SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1 CH$LINK: CAS 121107-97-9 CH$LINK: CAYMAN 45210 CH$LINK: LIPIDBANK DFA8151
AC$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 30 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$SPLASH: splash10-0a6r-0191000000-9e17fe9fe7dc99979864 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 138.960 34375.0 185 163.120 6250.0 34 197.120 9375.0 51 208.080 3125.0 17 209.049 161458.3 870 219.040 8333.3 45 220.080 9375.0 51 227.193 185416.7 999 247.098 28125.0 152 252.080 15625.0 84 255.280 6250.0 34 291.040 12500.0 67 291.200 18750.0 101 309.040 61458.3 331 309.194 25000.0 135 //