ACCESSION: MSBNK-Chubu_Univ-UT000172
RECORD_TITLE: 5-HETE; 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$NAME: 5-HETE
CH$NAME: 5S-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-5-Hydroxy-5,8,11,14-icosatetraenoic acid
CH$NAME: 5(S)-HETE
CH$NAME: (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid
CH$NAME: 5-Hydroxyeicosatetraenoate
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
CH$LINK: CAS 70608-72-9
CH$LINK: CAYMAN 34230
CH$LINK: CHEBI 28209
CH$LINK: KEGG C04805
CH$LINK: LIPIDBANK DFA8129 XPR6101
CH$LINK: NIKKAJI J246.648A
CH$LINK: PUBCHEM CID:5280733
CH$LINK: INCHIKEY KGIJOOYOSFUGPC-JGKLHWIESA-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$SPLASH: splash10-0ldi-0079000000-52dac491931feca303a5
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  110.880 12500.0 1
  111.160 25000.0 2
  113.280 12500.0 1
  114.480 16666.7 1
  115.036 1716666.7 122
  117.040 33333.3 2
  128.880 29166.7 2
  129.120 33333.3 2
  133.040 12500.0 1
  141.280 8333.3 1
  149.200 8333.3 1
  163.280 29166.7 2
  177.200 45833.3 3
  177.360 50000.0 4
  177.520 16666.7 1
  177.920 8333.3 1
  178.080 8333.3 1
  179.360 8333.3 1
  181.200 20833.3 1
  189.360 29166.7 2
  191.200 25000.0 2
  191.360 20833.3 1
  201.120 16666.7 1
  202.880 54166.7 4
  203.333 2691666.7 191
  204.000 200000.0 14
  204.293 91666.7 7
  204.560 50000.0 4
  205.187 120833.3 9
  205.600 33333.3 2
  206.640 12500.0 1
  212.800 8333.3 1
  214.960 16666.7 1
  215.400 25000.0 2
  215.920 16666.7 1
  216.103 12500.0 1
  216.480 8333.3 1
  217.440 16666.7 1
  221.280 8333.3 1
  223.347 70833.3 5
  224.320 8333.3 1
  229.120 20833.3 1
  229.280 16666.7 1
  229.440 20833.3 1
  231.120 12500.0 1
  231.520 8333.3 1
  245.200 20833.3 1
  245.360 50000.0 4
  245.520 20833.3 1
  247.120 37500.0 3
  247.428 112500.0 8
  255.840 20833.3 1
  257.343 14062500.0 999
  258.000 1295833.3 92
  258.309 654166.7 46
  258.875 62500.0 4
  259.138 200000.0 14
  260.080 16666.7 1
  260.240 8333.3 1
  260.560 25000.0 2
  260.720 8333.3 1
  271.280 45833.3 3
  272.640 8333.3 1
  273.133 20833.3 1
  273.360 33333.3 2
  275.120 37500.0 3
  275.365 179166.7 13
  275.680 12500.0 1
  283.120 25000.0 2
  283.320 45833.3 3
  301.271 11275000.0 801
  301.902 195833.3 14
  302.320 104166.7 7
  302.560 16666.7 1
  302.720 37500.0 3
  302.872 75000.0 5
  303.280 45833.3 3
  316.960 12500.0 1
  317.267 29166.7 2
  319.153 13787500.0 979
  319.840 12500.0 1
  320.000 20833.3 1
//