MassBank Record: UT000131



 17-HDoHE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000131
RECORD_TITLE: 17-HDoHE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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: splash10-0fai-0092000000-b25ee03fae20a9b9c4f3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 118.960 9375.0 49 119.120 6250.0 33 162.960 15625.0 82 172.960 9375.0 49 173.120 9375.0 49 175.200 9375.0 49 201.141 168750.0 884 203.200 18750.0 98 227.099 62500.0 328 229.136 28125.0 147 245.000 25000.0 131 245.240 12500.0 66 247.200 9375.0 49 272.960 12500.0 66 273.200 18750.0 98 281.176 190625.0 999 299.120 15625.0 82 325.100 28125.0 147 343.097 90625.0 475 343.280 18750.0 98 //