ACCESSION: MSBNK-Chubu_Univ-UT000001
RECORD_TITLE: 11,12-EET; 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$NAME: 11,12-EET
CH$NAME: 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid
CH$NAME: (5Z,8Z,11R,12S,14Z)-11,12-Epoxy-5,8,14-icosatrienoic acid
CH$NAME: (+-)11(12)-EpETrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
CH$LINK: CAYMAN 55051
CH$LINK: LIPIDBANK XPR6302
CH$LINK: NIKKAJI J428.163B
CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-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$SPLASH: splash10-014i-0339000000-4fb9c290b13fb51c5dbb
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  123.120 12500.0 1
  135.200 29166.7 3
  139.200 29166.7 3
  145.180 16666.7 2
  147.040 12500.0 1
  149.136 362500.0 39
  149.920 12500.0 1
  150.320 20833.3 2
  150.560 12500.0 1
  150.880 8333.3 1
  151.280 12500.0 1
  153.360 12500.0 1
  155.040 16666.7 2
  155.296 20833.3 2
  159.100 12500.0 1
  161.280 45833.3 5
  162.640 8333.3 1
  163.155 400000.0 43
  167.145 2120833.3 230
  167.808 37500.0 4
  168.400 45833.3 5
  169.060 62500.0 7
  169.680 12500.0 1
  175.177 70833.3 8
  175.520 12500.0 1
  177.120 37500.0 4
  179.114 845833.3 92
  179.509 50000.0 5
  179.740 12500.0 1
  179.920 20833.3 2
  180.168 41666.7 5
  181.040 12500.0 1
  181.440 12500.0 1
  189.280 16666.7 2
  191.120 12500.0 1
  195.040 29166.7 3
  195.280 20833.3 2
  203.235 208333.3 23
  203.440 25000.0 3
  205.200 8333.3 1
  205.680 8333.3 1
  206.960 33333.3 4
  207.200 33333.3 4
  207.360 12500.0 1
  208.088 116666.7 13
  219.232 129166.7 14
  220.880 8333.3 1
  221.120 37500.0 4
  223.280 8333.3 1
  229.120 45833.3 5
  257.283 2345833.3 254
  257.920 37500.0 4
  258.320 16666.7 2
  258.733 29166.7 3
  259.320 8333.3 1
  273.120 25000.0 3
  275.268 895833.3 97
  282.880 12500.0 1
  283.230 37500.0 4
  291.251 87500.0 9
  291.520 25000.0 3
  301.242 2345833.3 254
  302.000 29166.7 3
  302.400 16666.7 2
  319.155 9216666.7 999
  319.800 16666.7 2
//