ACCESSION: MSBNK-Chubu_Univ-UT000110
RECORD_TITLE: 15-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$NAME: 15-HETE
CH$NAME: 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-15-Hydroxy-5,8,11,14-icosatetraenoic acid
CH$NAME: 15(S)-HETE
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate
CH$NAME: (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
CH$LINK: CAS 54845-95-3
CH$LINK: CAYMAN 34720
CH$LINK: CHEBI 15558
CH$LINK: KEGG C04742
CH$LINK: LIPIDBANK DFA8140
CH$LINK: NIKKAJI J246.650C
CH$LINK: PUBCHEM CID:5280724
CH$LINK: INCHIKEY JSFATNQSLKRBCI-VAEKSGALSA-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$SPLASH: splash10-0ldi-0398000000-ff190e7ef4788dc235b4
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  97.040 8333.3 1
  98.880 33333.3 2
  113.034 291666.7 18
  113.360 25000.0 2
  117.040 50000.0 3
  118.880 33333.3 2
  121.029 100000.0 6
  127.120 25000.0 2
  131.280 8333.3 1
  133.120 8333.3 1
  135.200 12500.0 1
  138.960 37500.0 2
  139.206 91666.7 6
  140.960 8333.3 1
  141.120 12500.0 1
  143.120 16666.7 1
  143.360 8333.3 1
  147.200 41666.7 3
  149.040 33333.3 2
  149.200 37500.0 2
  150.560 8333.3 1
  151.280 25000.0 2
  153.040 16666.7 1
  154.960 12500.0 1
  155.280 12500.0 1
  157.040 16666.7 1
  158.880 12500.0 1
  159.040 16666.7 1
  159.280 20833.3 1
  159.680 8333.3 1
  161.160 104166.7 6
  163.190 341666.7 21
  163.520 12500.0 1
  164.320 25000.0 2
  164.560 12500.0 1
  164.800 20833.3 1
  165.160 70833.3 4
  167.234 187500.0 11
  167.680 16666.7 1
  168.480 8333.3 1
  173.120 25000.0 2
  174.480 16666.7 1
  174.720 41666.7 3
  175.231 6050000.0 363
  175.856 154166.7 9
  176.080 50000.0 3
  176.366 154166.7 9
  176.640 58333.3 4
  177.227 637500.0 38
  177.760 16666.7 1
  178.160 20833.3 1
  178.800 16666.7 1
  179.280 33333.3 2
  179.520 12500.0 1
  180.880 8333.3 1
  181.276 129166.7 8
  182.240 8333.3 1
  182.800 12500.0 1
  183.265 287500.0 17
  184.560 8333.3 1
  186.800 12500.0 1
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  187.280 12500.0 1
  187.440 29166.7 2
  189.040 16666.7 1
  189.208 45833.3 3
  191.244 129166.7 8
  193.169 395833.3 24
  193.760 16666.7 1
  194.400 8333.3 1
  194.960 20833.3 1
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  201.218 475000.0 29
  202.720 20833.3 1
  203.243 2000000.0 120
  203.874 33333.3 2
  204.080 20833.3 1
  204.400 45833.3 3
  204.640 16666.7 1
  205.217 562500.0 34
  206.240 8333.3 1
  215.040 137500.0 8
  215.234 137500.0 8
  215.520 20833.3 1
  217.060 12500.0 1
  217.280 20833.3 1
  219.218 4300000.0 258
  220.010 237500.0 14
  220.160 175000.0 11
  220.424 70833.3 4
  220.560 37500.0 2
  220.800 20833.3 1
  221.214 587500.0 35
  221.760 20833.3 1
  222.080 16666.7 1
  222.480 16666.7 1
  222.860 12500.0 1
  223.160 162500.0 10
  223.488 25000.0 2
  224.000 29166.7 2
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  230.800 12500.0 1
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  245.245 208333.3 13
  255.060 12500.0 1
  255.360 70833.3 4
  257.272 16283333.3 978
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  258.577 120833.3 7
  258.833 104166.7 6
  259.373 20833.3 1
  260.160 12500.0 1
  265.200 25000.0 2
  265.520 29166.7 2
  271.200 25000.0 2
  271.440 12500.0 1
  273.200 254166.7 15
  275.040 283333.3 17
  275.274 1933333.3 116
  275.733 33333.3 2
  275.920 29166.7 2
  276.336 41666.7 3
  276.800 12500.0 1
  276.960 16666.7 1
  277.440 12500.0 1
  281.600 8333.3 1
  283.269 562500.0 34
  299.440 16666.7 1
  301.223 13120833.3 788
  301.954 54166.7 3
  302.200 45833.3 3
  302.640 37500.0 2
  304.000 8333.3 1
  317.234 225000.0 14
  319.164 16633333.3 999
  319.960 45833.3 3
//