ACCESSION: MSBNK-Chubu_Univ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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
//