ACCESSION: MSBNK-Chubu_Univ-UT000119
RECORD_TITLE: 15-OxoETE; 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$NAME: 15-OxoETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-01b9-0594000000-565acf0178bd3b119607
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  55.360 25000.0 2
  57.063 12500.0 1
  84.960 16666.7 1
  85.200 25000.0 2
  92.960 29166.7 2
  93.240 16666.7 1
  95.140 12500.0 1
  96.800 20833.3 2
  97.084 87500.0 7
  112.480 12500.0 1
  113.107 3191666.7 238
  115.040 8333.3 1
  116.080 12500.0 1
  121.120 8333.3 1
  133.040 41666.7 3
  133.280 12500.0 1
  137.040 12500.0 1
  138.480 12500.0 1
  139.161 1733333.3 129
  139.760 29166.7 2
  139.920 41666.7 3
  140.300 41666.7 3
  140.640 8333.3 1
  141.215 79166.7 6
  141.840 16666.7 1
  144.240 8333.3 1
  147.147 587500.0 44
  147.787 16666.7 1
  148.000 16666.7 1
  148.320 8333.3 1
  149.120 116666.7 9
  149.440 12500.0 1
  150.720 12500.0 1
  151.194 404166.7 30
  152.080 12500.0 1
  152.800 16666.7 1
  153.166 283333.3 21
  153.760 29166.7 2
  159.155 362500.0 27
  159.920 16666.7 1
  161.100 12500.0 1
  161.280 12500.0 1
  163.148 345833.3 26
  164.320 25000.0 2
  164.480 12500.0 1
  164.800 37500.0 3
  165.147 2445833.3 182
  165.760 83333.3 6
  166.176 41666.7 3
  166.560 33333.3 2
  166.960 16666.7 1
  167.120 25000.0 2
  167.340 79166.7 6
  173.080 120833.3 9
  173.760 20833.3 2
  175.153 983333.3 73
  177.153 479166.7 36
  179.120 412500.0 31
  179.600 12500.0 1
  181.280 25000.0 2
  183.040 12500.0 1
  185.200 195833.3 15
  189.143 137500.0 10
  189.440 29166.7 2
  189.920 8333.3 1
  190.320 16666.7 1
  191.167 1041666.7 78
  191.800 8333.3 1
  192.080 20833.3 2
  192.507 25000.0 2
  192.960 12500.0 1
  193.200 12500.0 1
  193.360 16666.7 1
  195.160 16666.7 1
  195.640 25000.0 2
  199.200 29166.7 2
  201.113 379166.7 28
  202.220 12500.0 1
  203.172 1083333.3 81
  203.760 20833.3 2
  204.103 33333.3 2
  204.350 29166.7 2
  204.560 12500.0 1
  205.211 104166.7 8
  205.520 20833.3 2
  209.920 12500.0 1
  215.040 20833.3 2
  215.360 25000.0 2
  215.920 8333.3 1
  217.155 279166.7 21
  219.182 2650000.0 198
  219.787 79166.7 6
  220.080 12500.0 1
  220.560 16666.7 1
  221.040 41666.7 3
  221.360 12500.0 1
  227.280 12500.0 1
  230.200 12500.0 1
  231.040 25000.0 2
  231.265 70833.3 5
  238.800 16666.7 1
  239.181 462500.0 34
  244.320 8333.3 1
  245.257 679166.7 51
  255.040 66666.7 5
  255.283 287500.0 21
  256.400 8333.3 1
  257.760 8333.3 1
  258.400 8333.3 1
  271.300 129166.7 10
  273.217 13400000.0 999
  273.871 133333.3 10
  274.056 191666.7 14
  274.240 20833.3 2
  274.960 41666.7 3
  281.140 91666.7 7
  281.280 45833.3 3
  289.120 29166.7 2
  299.211 1700000.0 127
  299.920 16666.7 1
  315.120 8333.3 1
  317.130 12220833.3 911
  317.760 16666.7 1
  318.160 16666.7 1
  318.740 12500.0 1
//