MassBank Record: UT000061



 13-HOTrE; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000061
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:40 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$NAME: 13-HOTrE CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid CH$NAME: 13(S)-HOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 CH$LINK: CAS 87984-82-5 CH$LINK: CAYMAN 39620 CH$LINK: NIKKAJI J532.646J
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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-d59c78d234826b1a25e4 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 96.960 18750.0 13 149.040 15625.0 11 167.120 12500.0 9 169.200 6250.0 4 177.070 71875.0 51 179.040 15625.0 11 179.240 9375.0 7 190.080 9375.0 7 192.027 125000.0 88 193.040 37500.0 27 193.200 18750.0 13 195.123 168750.0 119 195.360 15625.0 11 205.099 150000.0 106 217.040 9375.0 7 218.030 25000.0 18 220.110 1109375.0 785 220.600 6250.0 4 221.101 1412500.0 999 221.600 18750.0 13 221.840 12500.0 9 223.040 43750.0 31 235.920 59375.0 42 236.160 18750.0 13 274.880 9375.0 7 275.200 37500.0 27 292.880 15625.0 11 293.142 96875.0 69 //