ACCESSION: MSBNK-Chubu_Univ-UT000281
RECORD_TITLE: LTB4; 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$NAME: LTB4
CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
CH$NAME: (5S,12R,6Z,8E,10E,14Z)-5,12-Dihydroxy-6,8,10,14-icosatetraenoic acid
CH$NAME: (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate
CH$NAME: (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate
CH$NAME: Leukotriene B4
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CAS 71160-24-2
CH$LINK: CAYMAN 20110
CH$LINK: CHEBI 15647
CH$LINK: KEGG C02165
CH$LINK: LIPIDBANK XPR3101
CH$LINK: NIKKAJI J240.041C
CH$LINK: PUBCHEM CID:5280492
CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-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$SPLASH: splash10-00ks-0829000000-7da7ab59ee0d4812767b
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  71.040 16666.7 1
  93.092 129166.7 6
  94.960 75000.0 3
  107.040 29166.7 1
  108.752 25000.0 1
  109.108 437500.0 20
  110.560 16666.7 1
  110.987 158333.3 7
  112.960 16666.7 1
  114.880 20833.3 1
  120.960 41666.7 2
  123.078 512500.0 24
  129.062 658333.3 31
  133.040 54166.7 3
  133.360 16666.7 1
  135.157 162500.0 8
  136.540 16666.7 1
  136.780 12500.0 1
  137.072 25000.0 1
  137.440 12500.0 1
  139.170 29166.7 1
  140.960 16666.7 1
  141.136 45833.3 2
  144.800 12500.0 1
  147.167 50000.0 2
  147.520 12500.0 1
  149.040 25000.0 1
  149.280 25000.0 1
  150.640 16666.7 1
  151.191 2270833.3 105
  151.760 50000.0 2
  152.351 216666.7 10
  153.310 308333.3 14
  153.780 12500.0 1
  154.480 12500.0 1
  155.169 254166.7 12
  155.440 37500.0 2
  156.000 25000.0 1
  159.267 262500.0 12
  160.080 16666.7 1
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  161.840 12500.0 1
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  162.620 12500.0 1
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  165.000 16666.7 1
  166.960 208333.3 10
  170.080 12500.0 1
  170.880 16666.7 1
  174.960 29166.7 1
  175.304 166666.7 8
  176.400 25000.0 1
  177.218 1337500.0 62
  177.600 37500.0 2
  177.820 25000.0 1
  178.113 120833.3 6
  178.450 41666.7 2
  178.790 45833.3 2
  179.148 458333.3 21
  180.000 25000.0 1
  180.320 20833.3 1
  181.204 1170833.3 54
  182.240 70833.3 3
  182.720 20833.3 1
  183.440 25000.0 1
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  187.200 50000.0 2
  189.140 20833.3 1
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  195.165 18345833.3 851
  195.786 820833.3 38
  196.054 966666.7 45
  196.542 279166.7 13
  197.052 212500.0 10
  197.360 62500.0 3
  197.503 108333.3 5
  197.880 79166.7 4
  198.320 16666.7 1
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  203.279 1841666.7 85
  203.920 12500.0 1
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  205.194 695833.3 32
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  271.463 20833.3 1
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  275.347 154166.7 7
  291.280 154166.7 7
  299.263 1054166.7 49
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  301.240 16666.7 1
  317.246 11629166.7 539
  317.970 133333.3 6
  318.320 50000.0 2
  318.560 62500.0 3
  335.144 21537500.0 999
  335.840 37500.0 2
//