ACCESSION: MSBNK-Chubu_Univ-UT000118
RECORD_TITLE: 15-OxoETE; 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$NAME: 15-OxoETE
CH$NAME: 15-oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid
CH$NAME: 15-KETE
CH$NAME: (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid
CH$NAME: 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate
CH$NAME: 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
CH$LINK: CAS 81416-72-0
CH$LINK: CAYMAN 34730
CH$LINK: CHEBI 15559
CH$LINK: KEGG C04577
CH$LINK: LIPIDBANK DFA8158
CH$LINK: PUBCHEM CID:5280701
CH$LINK: INCHIKEY YGJTUEISKATQSM-USWFWKISSA-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$SPLASH: splash10-01b9-0289000000-f17e51ccefc93bab69f1
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  113.087 1504166.7 95
  133.040 12500.0 1
  137.440 12500.0 1
  138.720 45833.3 3
  139.187 583333.3 37
  139.840 12500.0 1
  141.140 20833.3 1
  141.360 16666.7 1
  141.760 8333.3 1
  142.240 16666.7 1
  147.235 300000.0 19
  147.920 12500.0 1
  149.027 33333.3 2
  149.520 8333.3 1
  150.880 8333.3 1
  151.167 125000.0 8
  151.840 16666.7 1
  152.560 12500.0 1
  152.720 12500.0 1
  153.171 125000.0 8
  159.218 145833.3 9
  160.720 8333.3 1
  162.000 8333.3 1
  163.120 162500.0 10
  163.520 16666.7 1
  164.320 8333.3 1
  165.241 450000.0 28
  166.050 50000.0 3
  167.600 8333.3 1
  168.160 8333.3 1
  173.120 33333.3 2
  173.520 16666.7 1
  175.236 366666.7 23
  176.400 8333.3 1
  177.120 354166.7 22
  177.920 12500.0 1
  178.320 8333.3 1
  178.560 8333.3 1
  179.225 175000.0 11
  179.520 33333.3 2
  181.120 16666.7 1
  185.200 33333.3 2
  189.303 29166.7 2
  191.171 375000.0 24
  191.760 12500.0 1
  192.080 25000.0 2
  192.800 20833.3 1
  193.040 25000.0 2
  193.280 29166.7 2
  195.280 8333.3 1
  201.124 204166.7 13
  202.560 20833.3 1
  203.206 1041666.7 66
  203.840 16666.7 1
  204.080 25000.0 2
  204.480 12500.0 1
  204.960 8333.3 1
  205.120 16666.7 1
  205.380 12500.0 1
  208.480 8333.3 1
  217.144 54166.7 3
  217.440 8333.3 1
  218.080 8333.3 1
  219.274 900000.0 57
  220.000 25000.0 2
  220.460 20833.3 1
  221.040 12500.0 1
  227.200 12500.0 1
  231.317 79166.7 5
  238.960 33333.3 2
  239.293 312500.0 20
  245.326 291666.7 18
  255.343 275000.0 17
  256.640 12500.0 1
  270.640 8333.3 1
  271.360 25000.0 2
  273.328 9541666.7 603
  273.960 408333.3 26
  274.320 137500.0 9
  274.600 333333.3 21
  274.850 229166.7 14
  275.220 54166.7 3
  275.458 20833.3 1
  275.920 33333.3 2
  276.320 16666.7 1
  277.600 12500.0 1
  281.280 25000.0 2
  291.760 8333.3 1
  299.272 1679166.7 106
  300.080 16666.7 1
  300.340 75000.0 5
  300.640 20833.3 1
  301.840 16666.7 1
  317.143 15800000.0 999
  317.928 120833.3 8
  318.080 50000.0 3
  318.320 20833.3 1
  318.533 16666.7 1
//