MassBank Record: UT000076



 13-HpOTrE(r); LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000076
RECORD_TITLE: 13-HpOTrE(r); 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$NAME: 13-HpOTrE(r) CH$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 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$SPLASH: splash10-0a6r-0090000000-a716e6dcf935ec7a176d PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 113.040 7291.7 27 139.040 7291.7 27 165.113 19791.7 74 175.120 6250.0 23 193.120 9375.0 35 209.166 267708.3 999 227.177 156250.0 583 229.040 6250.0 23 241.200 10416.7 39 247.120 44791.7 167 291.218 28125.0 105 309.172 39583.3 148 //