ACCESSION: MSBNK-Chubu_Univ-UT000130
RECORD_TITLE: 17-HDoHE; LC-ESI-QIT; MS2; CE:25 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$NAME: 17-HDoHE
CH$NAME: 17-hydroxy-4Z,7Z,10Z,13Z,15E,19E-docosahexaenoic acid
CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-17-Hydroxy-4,7,10,13,16,19-docosahexaenoic acid
CH$NAME: (+-)17-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+
CH$LINK: CAS 90780-52-2
CH$LINK: CAYMAN 33650
CH$LINK: NIKKAJI J588.337G
CH$LINK: INCHIKEY SWTYBBUBEPPYCX-BQRHHIOESA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0f7p-0094000000-6811cf7add419068b429
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  147.040 25000.0 34
  149.040 6250.0 9
  163.100 12500.0 17
  173.150 21875.0 30
  187.040 15625.0 22
  201.140 490625.0 676
  211.100 15625.0 22
  227.120 53125.0 73
  227.280 12500.0 17
  229.140 62500.0 86
  245.108 190625.0 263
  245.440 9375.0 13
  246.160 12500.0 17
  247.120 9375.0 13
  255.120 34375.0 47
  271.200 9375.0 13
  273.120 21875.0 30
  281.150 621875.0 857
  281.505 21875.0 30
  283.060 15625.0 22
  299.205 212500.0 293
  315.240 9375.0 13
  325.096 181250.0 250
  343.124 725000.0 999
//