ACCESSION: MSBNK-Chubu_Univ-UT000120
RECORD_TITLE: 15-OxoETE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01b9-0962000000-df808385b0725329323e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  56.820 25000.0 8
  57.067 25000.0 8
  84.930 37500.0 12
  93.120 8333.3 3
  96.160 8333.3 3
  96.960 116666.7 38
  97.090 116666.7 38
  110.320 8333.3 3
  110.960 12500.0 4
  112.160 12500.0 4
  112.320 25000.0 8
  113.091 1920833.3 627
  119.200 12500.0 4
  132.960 25000.0 8
  138.720 25000.0 8
  139.153 1254166.7 410
  147.138 150000.0 49
  147.440 8333.3 3
  148.960 12500.0 4
  149.200 12500.0 4
  151.136 137500.0 45
  153.133 100000.0 33
  153.440 8333.3 3
  155.160 16666.7 5
  159.120 179166.7 59
  161.120 8333.3 3
  162.880 16666.7 5
  163.095 75000.0 24
  165.122 1862500.0 608
  166.080 12500.0 4
  167.280 12500.0 4
  174.880 45833.3 15
  175.123 454166.7 148
  176.160 12500.0 4
  177.112 108333.3 35
  179.077 220833.3 72
  181.100 12500.0 4
  181.280 16666.7 5
  185.040 54166.7 18
  186.880 8333.3 3
  189.095 158333.3 52
  191.122 829166.7 271
  193.180 12500.0 4
  195.200 20833.3 7
  199.280 12500.0 4
  201.096 170833.3 56
  201.827 20833.3 7
  202.240 16666.7 5
  202.400 16666.7 5
  203.077 162500.0 53
  203.360 29166.7 10
  205.120 20833.3 7
  205.520 8333.3 3
  207.120 20833.3 7
  215.200 12500.0 4
  217.120 154166.7 50
  219.089 1095833.3 358
  220.960 20833.3 7
  227.200 16666.7 5
  229.200 16666.7 5
  231.120 79166.7 26
  239.120 20833.3 7
  239.280 12500.0 4
  243.200 16666.7 5
  244.960 33333.3 11
  245.120 179166.7 59
  255.240 150000.0 49
  271.120 100000.0 33
  273.170 3058333.3 999
  275.160 16666.7 5
  299.140 375000.0 122
  315.120 8333.3 3
  317.145 1900000.0 621
//