MassBank Record: UT000075



 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000075
RECORD_TITLE: 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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$LINK: LIPIDBANK DFA8151 CH$LINK: INCHIKEY LYFGXCQTRBQQMX-KYLWABQHSA-N
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: splash10-0a4i-0094000000-1fa58befc8c33206fab3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 99.060 15625.0 40 113.120 12500.0 32 139.120 18750.0 47 165.440 9375.0 24 177.200 15625.0 40 191.120 12500.0 32 193.091 9375.0 24 209.155 222916.7 564 227.192 186458.3 472 229.200 5208.3 13 241.200 9375.0 24 247.252 158333.3 401 290.880 3125.0 8 291.176 131250.0 332 291.440 15625.0 40 309.109 394791.7 999 //