ACCESSION: MSBNK-Chubu_Univ-UT000029
RECORD_TITLE: 12-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$NAME: 12-HETE
CH$NAME: 12S-hydoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-12-Hydroxy-5,8,10,14-icosatetraenoic acid
CH$NAME: 12(S)-HETE
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CAS 54397-83-0
CH$LINK: CAYMAN 34570
CH$LINK: CHEBI 34146
CH$LINK: KEGG C14777
CH$LINK: LIPIDBANK XPR6102
CH$LINK: NIKKAJI J356.364B
CH$LINK: INCHIKEY ZNHVWPKMFKADKW-LQWMCKPYSA-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$SPLASH: splash10-0ldi-0379000000-c9effe9b252cf3a71f9e
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  107.080 8333.3 1
  117.200 33333.3 2
  121.120 16666.7 1
  129.200 8333.3 1
  135.144 316666.7 22
  138.640 12500.0 1
  138.960 66666.7 5
  139.280 112500.0 8
  140.160 8333.3 1
  145.155 104166.7 7
  145.520 12500.0 1
  149.143 20833.3 1
  153.233 316666.7 22
  155.040 70833.3 5
  155.200 29166.7 2
  155.520 12500.0 1
  159.200 37500.0 3
  159.360 33333.3 2
  161.140 287500.0 20
  161.760 12500.0 1
  162.000 12500.0 1
  162.880 141666.7 10
  163.203 983333.3 68
  163.680 16666.7 1
  163.920 20833.3 1
  164.080 41666.7 3
  164.720 25000.0 2
  165.060 12500.0 1
  165.440 16666.7 1
  166.000 12500.0 1
  167.520 12500.0 1
  175.200 12500.0 1
  176.960 87500.0 6
  177.184 212500.0 15
  178.080 8333.3 1
  179.161 4937500.0 342
  180.110 558333.3 39
  181.138 341666.7 24
  181.520 29166.7 2
  181.680 12500.0 1
  182.080 8333.3 1
  182.280 8333.3 1
  183.040 8333.3 1
  183.920 25000.0 2
  185.120 12500.0 1
  186.560 8333.3 1
  187.280 16666.7 1
  189.213 116666.7 8
  189.440 16666.7 1
  190.160 8333.3 1
  191.155 108333.3 7
  193.200 37500.0 3
  193.440 8333.3 1
  203.215 1466666.7 102
  204.400 16666.7 1
  205.180 29166.7 2
  205.360 8333.3 1
  205.600 8333.3 1
  207.132 291666.7 20
  208.154 308333.3 21
  209.200 16666.7 1
  210.880 12500.0 1
  213.060 12500.0 1
  215.269 112500.0 8
  215.520 25000.0 2
  217.223 16666.7 1
  219.280 33333.3 2
  221.200 16666.7 1
  221.360 8333.3 1
  223.136 187500.0 13
  223.520 16666.7 1
  225.120 20833.3 1
  229.314 579166.7 40
  229.840 8333.3 1
  230.400 20833.3 1
  231.020 16666.7 1
  231.300 20833.3 1
  231.520 8333.3 1
  237.120 29166.7 2
  237.360 8333.3 1
  247.120 25000.0 2
  247.280 16666.7 1
  249.200 8333.3 1
  255.200 8333.3 1
  257.259 11854166.7 820
  257.946 325000.0 22
  258.160 54166.7 4
  258.400 79166.7 5
  258.560 29166.7 2
  258.880 16666.7 1
  263.200 12500.0 1
  271.200 12500.0 1
  271.600 8333.3 1
  273.200 20833.3 1
  275.284 1616666.7 112
  275.950 20833.3 1
  283.317 329166.7 23
  291.324 358333.3 25
  292.560 20833.3 1
  301.226 8075000.0 559
  301.816 41666.7 3
  302.160 37500.0 3
  302.640 25000.0 2
  303.040 8333.3 1
  319.159 14433333.3 999
  320.000 25000.0 2
//