MassBank Record: UT000155



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

ACCESSION: UT000155
RECORD_TITLE: 4-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$NAME: 4-HDoHE CH$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
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: splash10-000x-0059000000-4a25ec6f8e1067f1a1ee PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.991 87500.0 11 133.040 21875.0 3 135.040 9375.0 1 147.120 12500.0 2 149.260 12500.0 2 157.280 6250.0 1 161.040 6250.0 1 161.280 25000.0 3 163.120 53125.0 7 166.960 6250.0 1 173.120 40625.0 5 175.160 18750.0 2 189.179 128125.0 16 193.280 18750.0 2 201.040 12500.0 2 213.160 18750.0 2 215.200 15625.0 2 227.253 53125.0 7 227.520 6250.0 1 241.157 121875.0 15 243.164 53125.0 7 247.120 9375.0 1 247.360 12500.0 2 265.040 15625.0 2 265.200 21875.0 3 269.200 6250.0 1 281.225 4359375.0 544 282.000 21875.0 3 282.480 12500.0 2 283.360 15625.0 2 299.272 343750.0 43 325.175 631250.0 79 325.520 25000.0 3 343.131 8009375.0 999 //