ACCESSION: MSBNK-Chubu_Univ-UT000154
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-000x-0059000000-44ee004d80e8afcab94a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  135.200 12500.0 1
  149.120 31250.0 3
  153.120 25000.0 2
  162.720 6250.0 1
  163.136 87500.0 9
  167.120 9375.0 1
  177.120 15625.0 2
  187.040 9375.0 1
  189.211 171875.0 17
  193.120 15625.0 2
  201.120 18750.0 2
  213.020 12500.0 1
  213.200 6250.0 1
  213.440 9375.0 1
  217.200 12500.0 1
  240.987 25000.0 2
  241.216 37500.0 4
  241.440 15625.0 2
  243.040 18750.0 2
  243.327 40625.0 4
  265.240 50000.0 5
  281.232 5493750.0 535
  281.936 31250.0 3
  282.480 12500.0 1
  282.800 6250.0 1
  299.214 240625.0 23
  299.520 28125.0 3
  300.080 6250.0 1
  325.211 553125.0 54
  343.126 10262500.0 999
//