MassBank Record: UT000130



 17-HDoHE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000130
RECORD_TITLE: 17-HDoHE; 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$NAME: 17-HDoHE CH$NAME: 17-hydroxy-4Z,7Z,10Z,13Z,15E,19E-docosahexaenoic acid CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-17-Hydroxy-4,7,10,13,16,19-docosahexaenoic acid CH$NAME: (+-)17-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+ CH$LINK: CAS 90780-52-2 CH$LINK: CAYMAN 33650 CH$LINK: NIKKAJI J588.337G
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: splash10-0f7p-0094000000-6811cf7add419068b429 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 147.040 25000.0 34 149.040 6250.0 9 163.100 12500.0 17 173.150 21875.0 30 187.040 15625.0 22 201.140 490625.0 676 211.100 15625.0 22 227.120 53125.0 73 227.280 12500.0 17 229.140 62500.0 86 245.108 190625.0 263 245.440 9375.0 13 246.160 12500.0 17 247.120 9375.0 13 255.120 34375.0 47 271.200 9375.0 13 273.120 21875.0 30 281.150 621875.0 857 281.505 21875.0 30 283.060 15625.0 22 299.205 212500.0 293 315.240 9375.0 13 325.096 181250.0 250 343.124 725000.0 999 //