MassBank Record: UT000054



 13-HOTrE(r); LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000054
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:50 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$NAME: 13-HOTrE(r) CH$NAME: 13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid CH$NAME: 13(S)-HOTrE(gamma) CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 CH$LINK: CAS 74784-20-6 CH$LINK: CAYMAN 39610 CH$LINK: LIPIDBANK DFA8146
AC$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 50 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$SPLASH: splash10-00di-0190000000-928ce9702b899cfc97d0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 97.063 21875.0 37 99.280 6250.0 11 113.040 6250.0 11 148.023 43750.0 74 156.960 6250.0 11 165.040 6250.0 11 177.029 125000.0 211 190.000 6250.0 11 192.080 75000.0 127 192.320 12500.0 21 205.059 450000.0 761 220.107 509375.0 862 221.133 590625.0 999 //