ACCESSION: MSBNK-Chubu_Univ-UT000147
RECORD_TITLE: 20-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$NAME: 20-HDoHE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0006-0096000000-b6d0fa646e90672c61b7
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  109.120 12500.0 1
  121.120 18750.0 2
  132.980 12500.0 1
  145.120 9375.0 1
  147.040 21875.0 2
  147.333 15625.0 2
  149.200 153125.0 15
  157.200 6250.0 1
  158.960 12500.0 1
  159.120 12500.0 1
  160.960 12500.0 1
  161.200 21875.0 2
  161.360 21875.0 2
  163.098 71875.0 7
  163.280 31250.0 3
  163.600 12500.0 1
  171.200 6250.0 1
  171.360 6250.0 1
  173.160 50000.0 5
  175.200 15625.0 2
  175.440 31250.0 3
  177.100 9375.0 1
  185.280 15625.0 2
  187.190 421875.0 42
  189.138 106250.0 11
  191.280 12500.0 1
  199.218 25000.0 2
  199.520 6250.0 1
  201.040 18750.0 2
  203.200 12500.0 1
  203.760 21875.0 2
  205.280 15625.0 2
  207.120 46875.0 5
  213.120 25000.0 2
  215.144 71875.0 7
  215.342 15625.0 2
  217.120 6250.0 1
  217.360 9375.0 1
  219.180 9375.0 1
  224.960 12500.0 1
  227.214 268750.0 27
  227.920 15625.0 2
  229.269 50000.0 5
  231.040 6250.0 1
  233.120 15625.0 2
  233.440 6250.0 1
  233.600 6250.0 1
  235.280 9375.0 1
  241.222 3878125.0 384
  241.872 59375.0 6
  242.240 71875.0 7
  242.460 18750.0 2
  242.720 31250.0 3
  243.180 21875.0 2
  243.427 15625.0 2
  244.880 9375.0 1
  245.164 93750.0 9
  247.040 9375.0 1
  255.440 15625.0 2
  259.040 21875.0 2
  259.376 28125.0 3
  265.120 87500.0 9
  265.340 28125.0 3
  267.340 21875.0 2
  271.144 175000.0 17
  273.200 28125.0 3
  281.248 5603125.0 554
  281.920 109375.0 11
  282.414 134375.0 13
  283.120 18750.0 2
  285.202 1609375.0 159
  285.760 9375.0 1
  286.000 31250.0 3
  286.160 9375.0 1
  286.900 12500.0 1
  287.253 75000.0 7
  288.160 18750.0 2
  297.233 68750.0 7
  299.243 3403125.0 337
  300.023 53125.0 5
  300.400 15625.0 2
  300.613 12500.0 1
  300.880 6250.0 1
  301.120 9375.0 1
  325.203 2337500.0 231
  326.080 15625.0 2
  341.280 15625.0 2
  343.146 10096875.0 999
//