ACCESSION: MSBNK-Chubu_Univ-UT000156
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:20 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-000x-0179000000-7f2cbcde50dd4e92ccb9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  83.040 9375.0 2
  95.040 9375.0 2
  96.960 12500.0 3
  101.040 156250.0 40
  101.360 12500.0 3
  115.280 18750.0 5
  133.055 31250.0 8
  133.360 6250.0 2
  147.120 25000.0 6
  153.040 21875.0 6
  157.040 6250.0 2
  161.120 18750.0 5
  163.140 9375.0 2
  163.280 15625.0 4
  173.156 84375.0 22
  175.173 21875.0 6
  187.120 12500.0 3
  189.144 37500.0 10
  193.120 21875.0 6
  201.120 15625.0 4
  203.120 9375.0 2
  211.200 12500.0 3
  214.960 18750.0 5
  215.280 37500.0 10
  217.120 12500.0 3
  217.280 12500.0 3
  227.179 78125.0 20
  229.120 6250.0 2
  233.200 9375.0 2
  241.127 125000.0 32
  241.371 21875.0 6
  243.200 106250.0 27
  265.147 34375.0 9
  279.040 9375.0 2
  281.187 2593750.0 665
  282.020 15625.0 4
  283.200 6250.0 2
  299.208 703125.0 180
  325.140 490625.0 126
  341.200 9375.0 2
  343.124 3896875.0 999
//