ACCESSION: MSBNK-Chubu_Univ-UT000002
RECORD_TITLE: 11,12-EET; 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$NAME: 11,12-EET
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-014i-0669000000-b0d77e349e7e8e01c217
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  116.960 8333.3 2
  119.040 12500.0 3
  127.040 12500.0 3
  127.200 16666.7 4
  131.120 16666.7 4
  135.056 41666.7 9
  139.150 50000.0 11
  145.120 20833.3 5
  147.027 25000.0 6
  149.102 500000.0 114
  150.880 12500.0 3
  151.120 20833.3 5
  153.111 91666.7 21
  155.120 33333.3 8
  155.280 16666.7 4
  159.080 20833.3 5
  161.040 66666.7 15
  163.112 354166.7 80
  165.040 16666.7 4
  165.220 12500.0 3
  167.116 2020833.3 459
  169.048 83333.3 19
  169.200 25000.0 6
  175.167 70833.3 16
  177.091 166666.7 38
  179.175 620833.3 141
  180.800 8333.3 2
  181.144 100000.0 23
  189.120 33333.3 8
  191.120 20833.3 5
  193.120 20833.3 5
  195.150 20833.3 5
  201.120 20833.3 5
  203.163 200000.0 45
  203.360 29166.7 7
  205.067 33333.3 8
  207.105 83333.3 19
  207.280 16666.7 4
  208.107 16666.7 4
  211.072 50000.0 11
  213.120 20833.3 5
  214.960 8333.3 2
  219.140 87500.0 20
  221.131 125000.0 28
  223.120 33333.3 8
  229.149 158333.3 36
  231.120 20833.3 5
  231.760 16666.7 4
  255.200 8333.3 2
  256.800 16666.7 4
  257.211 2229166.7 507
  259.120 12500.0 3
  263.200 20833.3 5
  273.200 29166.7 7
  275.207 795833.3 181
  275.680 8333.3 2
  283.120 58333.3 13
  283.307 33333.3 8
  291.183 254166.7 58
  301.177 1745833.3 397
  319.155 4395833.3 999
  319.680 33333.3 8
//