ACCESSION: MSBNK-Chubu_Univ-UT000145
RECORD_TITLE: 20-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$NAME: 20-HDoHE
CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
CH$NAME: (+-)20-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
CH$LINK: CAS 90906-41-5
CH$LINK: CAYMAN 33750
CH$LINK: INCHIKEY YUZXOJOCNGKDNI-LFVREGEGSA-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$SPLASH: splash10-0006-0049000000-69ebc9db65127a6935df
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  148.960 12500.0 1
  149.120 18750.0 1
  149.280 34375.0 2
  149.520 12500.0 1
  161.156 40625.0 2
  163.160 78125.0 4
  171.360 12500.0 1
  173.180 28125.0 1
  175.227 12500.0 1
  187.296 56250.0 3
  189.120 21875.0 1
  189.287 118750.0 5
  203.240 34375.0 2
  205.120 18750.0 1
  207.200 15625.0 1
  227.230 56250.0 3
  229.380 21875.0 1
  233.187 18750.0 1
  241.291 1921875.0 88
  242.000 25000.0 1
  242.352 65625.0 3
  242.720 12500.0 1
  243.520 15625.0 1
  245.210 53125.0 2
  245.360 18750.0 1
  247.200 18750.0 1
  264.960 37500.0 2
  265.247 225000.0 10
  265.440 40625.0 2
  269.187 21875.0 1
  271.308 71875.0 3
  281.284 4321875.0 197
  281.887 78125.0 4
  282.286 46875.0 2
  282.720 15625.0 1
  283.200 18750.0 1
  285.242 800000.0 37
  286.000 18750.0 1
  286.560 12500.0 1
  287.221 68750.0 3
  287.520 12500.0 1
  297.280 93750.0 4
  299.284 3078125.0 141
  300.006 87500.0 4
  300.320 21875.0 1
  300.640 15625.0 1
  307.280 12500.0 1
  323.120 28125.0 1
  323.267 43750.0 2
  325.226 2578125.0 118
  325.989 68750.0 3
  326.400 12500.0 1
  326.640 18750.0 1
  327.120 21875.0 1
  341.200 25000.0 1
  343.133 21881250.0 999
  343.827 40625.0 2
//