MassBank Record: UT000159



 4-HDoHE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000159
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 4-HDoHE CH$NAME: 4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid CH$NAME: (+-)4-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ CH$LINK: CAS 90906-40-4 CH$LINK: CAYMAN 33200 CH$LINK: INCHIKEY IFRKCNPQVIJFAQ-PQVBWYSWSA-N
AC$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 35 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$SPLASH: splash10-0udi-3911000000-a8dd32cc5c82cadb73f9 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 70.960 18750.0 315 96.960 12500.0 210 97.120 9375.0 158 100.800 12500.0 210 101.030 59375.0 999 115.010 25000.0 421 115.200 9375.0 158 133.053 15625.0 263 241.120 21875.0 368 324.960 15625.0 263 //