ACCESSION: MSBNK-Chubu_Univ-UT000146
RECORD_TITLE: 20-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$NAME: 20-HDoHE
CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
CH$NAME: (+-)20-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
CH$LINK: CAS 90906-41-5
CH$LINK: CAYMAN 33750
CH$LINK: INCHIKEY YUZXOJOCNGKDNI-LFVREGEGSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0006-0059000000-e035b15e46a2ad81539a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  149.215 143750.0 8
  161.240 12500.0 1
  163.204 165625.0 9
  171.120 25000.0 1
  173.040 21875.0 1
  173.200 28125.0 1
  187.280 125000.0 7
  187.600 12500.0 1
  189.292 81250.0 4
  199.200 15625.0 1
  199.360 18750.0 1
  203.176 46875.0 2
  207.246 31250.0 2
  215.223 31250.0 2
  227.160 93750.0 5
  229.280 18750.0 1
  241.250 2678125.0 140
  241.945 21875.0 1
  242.240 28125.0 1
  242.720 28125.0 1
  243.360 18750.0 1
  245.191 65625.0 3
  247.280 18750.0 1
  255.120 12500.0 1
  259.120 12500.0 1
  265.182 315625.0 17
  266.480 15625.0 1
  271.333 112500.0 6
  281.265 5125000.0 268
  282.160 18750.0 1
  282.380 37500.0 2
  282.560 28125.0 1
  282.800 25000.0 1
  285.223 1100000.0 58
  286.000 18750.0 1
  286.240 18750.0 1
  286.800 12500.0 1
  287.040 25000.0 1
  287.280 25000.0 1
  297.120 62500.0 3
  297.280 25000.0 1
  299.268 3078125.0 161
  300.010 34375.0 2
  300.280 15625.0 1
  300.720 15625.0 1
  300.960 28125.0 1
  301.213 15625.0 1
  307.200 12500.0 1
  325.221 2475000.0 129
  326.030 28125.0 1
  341.200 15625.0 1
  343.134 19103125.0 999
  344.240 12500.0 1
//