ACCESSION: MSBNK-Chubu_Univ-UT000121
RECORD_TITLE: 15-OxoETE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-014r-0920000000-c91bf031286952802dc9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.960 12500.0 12
  85.200 25000.0 24
  95.040 8333.3 8
  96.880 12500.0 12
  97.200 16666.7 16
  108.960 8333.3 8
  111.040 25000.0 24
  112.720 16666.7 16
  113.101 620833.3 598
  133.040 12500.0 12
  139.109 662500.0 638
  147.090 45833.3 44
  149.200 29166.7 28
  151.200 50000.0 48
  153.040 20833.3 20
  153.240 8333.3 8
  158.960 45833.3 44
  163.040 33333.3 32
  165.108 1037500.0 999
  173.120 16666.7 16
  175.164 158333.3 152
  177.060 58333.3 56
  179.200 16666.7 16
  189.083 154166.7 148
  191.143 408333.3 393
  199.200 8333.3 8
  201.120 54166.7 52
  202.000 25000.0 24
  203.040 45833.3 44
  205.040 16666.7 16
  215.120 29166.7 28
  219.120 220833.3 213
  245.120 29166.7 28
  255.120 20833.3 20
  255.280 12500.0 12
  273.135 341666.7 329
  273.440 12500.0 12
  299.200 33333.3 32
  316.960 20833.3 20
  317.196 137500.0 132
//