MassBank Record: UT000073



 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000073
RECORD_TITLE: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:10 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 10 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$SPLASH: splash10-052f-0096000000-3d985d9506e4845fe1d3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 113.040 9375.0 7 113.280 6250.0 5 153.160 6250.0 5 177.017 84375.0 65 191.120 9375.0 7 193.200 6250.0 5 208.880 4166.7 3 209.077 89583.3 69 229.200 9375.0 7 242.960 6250.0 5 246.960 17708.3 14 247.189 298958.3 229 273.200 9375.0 7 275.120 15625.0 12 291.143 1304166.7 999 309.112 1189583.3 911 //