MassBank Record: UT000100



 15-HEPE; 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: UT000100
RECORD_TITLE: 15-HEPE; 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$NAME: 15-HEPE CH$NAME: 15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid CH$NAME: (+-)15-HEPE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 CH$LINK: CAS 88852-33-9 CH$LINK: CAYMAN 32700 CH$LINK: LIPIDBANK DFA8126 CH$LINK: NIKKAJI J1.881.939B
AC$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$SPLASH: splash10-014i-0029000000-9c262259fc19dbd163b5 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 147.200 15625.0 1 162.880 9375.0 1 163.188 168750.0 10 175.216 393750.0 23 201.200 12500.0 1 203.224 143750.0 8 203.520 9375.0 1 205.129 112500.0 7 205.440 18750.0 1 219.165 762500.0 45 247.182 200000.0 12 248.184 53125.0 3 248.720 9375.0 1 255.232 2234375.0 132 256.080 21875.0 1 256.720 18750.0 1 273.333 93750.0 6 273.520 15625.0 1 274.160 12500.0 1 281.340 15625.0 1 299.203 1100000.0 65 299.680 18750.0 1 300.080 18750.0 1 300.240 18750.0 1 315.280 21875.0 1 317.136 16965625.0 999 317.840 12500.0 1 //