ACCESSION: MSBNK-Chubu_Univ-UT000173
RECORD_TITLE: 5-HETE; 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$NAME: 5-HETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0pvi-0196000000-b7a43328bfcf1b860873
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  56.240 8333.3 1
  56.800 8333.3 1
  58.960 29166.7 2
  71.080 8333.3 1
  109.120 29166.7 2
  110.960 29166.7 2
  111.120 20833.3 1
  114.240 12500.0 1
  114.560 50000.0 3
  115.028 2929166.7 190
  117.040 25000.0 2
  123.120 20833.3 1
  129.040 137500.0 9
  141.200 20833.3 1
  147.200 12500.0 1
  147.360 16666.7 1
  149.040 16666.7 1
  149.200 12500.0 1
  151.280 25000.0 2
  155.040 12500.0 1
  160.960 16666.7 1
  161.120 12500.0 1
  163.040 129166.7 8
  163.387 16666.7 1
  167.200 25000.0 2
  169.200 33333.3 2
  175.280 25000.0 2
  177.226 250000.0 16
  177.493 16666.7 1
  178.080 29166.7 2
  181.200 8333.3 1
  189.280 16666.7 1
  191.173 79166.7 5
  191.440 25000.0 2
  199.280 16666.7 1
  203.213 5800000.0 377
  203.864 258333.3 17
  204.160 87500.0 6
  204.480 25000.0 2
  204.820 12500.0 1
  205.294 266666.7 17
  209.040 12500.0 1
  215.300 220833.3 14
  223.120 83333.3 5
  223.356 75000.0 5
  227.040 16666.7 1
  229.200 370833.3 24
  231.200 37500.0 2
  233.280 16666.7 1
  241.303 12500.0 1
  244.960 25000.0 2
  245.200 29166.7 2
  245.440 45833.3 3
  247.264 562500.0 37
  255.200 20833.3 1
  257.236 15370833.3 999
  257.907 200000.0 13
  258.480 41666.7 3
  258.640 29166.7 2
  259.177 283333.3 18
  259.520 20833.3 1
  265.280 16666.7 1
  271.040 8333.3 1
  271.200 12500.0 1
  271.440 16666.7 1
  273.216 120833.3 8
  275.219 616666.7 40
  283.217 212500.0 14
  299.040 8333.3 1
  299.280 16666.7 1
  299.440 12500.0 1
  301.181 8258333.3 537
  317.189 112500.0 7
  319.148 9733333.3 633
  319.680 33333.3 2
//