ACCESSION: MSBNK-Chubu_Univ-UT000129
RECORD_TITLE: 17-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$NAME: 17-HDoHE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-000x-0089000000-743fccd3aec1618ad6fb
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  147.120 43750.0 14
  149.147 12500.0 4
  163.170 15625.0 5
  173.040 9375.0 3
  175.120 12500.0 4
  189.184 53125.0 17
  199.120 6250.0 2
  201.158 865625.0 271
  201.680 15625.0 5
  205.100 12500.0 4
  213.040 9375.0 3
  227.120 62500.0 20
  229.040 37500.0 12
  229.236 68750.0 22
  231.040 6250.0 2
  245.132 287500.0 90
  247.090 31250.0 10
  249.200 9375.0 3
  255.160 28125.0 9
  271.120 12500.0 4
  273.148 84375.0 26
  274.133 68750.0 22
  281.182 1634375.0 511
  299.200 218750.0 68
  325.152 462500.0 145
  343.134 3193750.0 999
//