MassBank Record: UT000128



 17-HDoHE; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000128
RECORD_TITLE: 17-HDoHE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V AC$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: splash10-0006-0039000000-48f90299565a21ed8ea0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 147.120 12500.0 2 149.040 6250.0 1 163.120 21875.0 3 173.040 31250.0 4 173.380 9375.0 1 189.232 56250.0 7 201.149 753125.0 94 227.200 25000.0 3 229.193 131250.0 16 231.200 40625.0 5 245.154 281250.0 35 245.840 12500.0 2 255.120 15625.0 2 255.360 6250.0 1 265.173 31250.0 4 272.960 9375.0 1 273.120 15625.0 2 274.000 53125.0 7 274.206 53125.0 7 281.224 1743750.0 217 281.680 12500.0 2 282.320 6250.0 1 283.173 18750.0 2 299.210 209375.0 26 299.840 6250.0 1 307.120 6250.0 1 307.280 9375.0 1 325.165 571875.0 71 343.124 8043750.0 999 343.680 12500.0 2 344.000 9375.0 1 //