ACCESSION: MSBNK-Chubu_Univ-UT000282
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0002-0933000000-3fb381ce0f3609a90222
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  55.520 29166.7 6
  56.880 8333.3 2
  57.120 16666.7 3
  70.640 8333.3 2
  70.960 83333.3 16
  81.040 16666.7 3
  83.200 8333.3 2
  88.960 12500.0 2
  92.560 8333.3 2
  92.900 91666.7 17
  93.120 150000.0 28
  94.960 12500.0 2
  95.120 33333.3 6
  105.040 12500.0 2
  107.120 58333.3 11
  108.440 16666.7 3
  109.059 279166.7 53
  110.320 8333.3 2
  111.101 166666.7 31
  114.960 16666.7 3
  118.880 8333.3 2
  121.200 16666.7 3
  123.062 337500.0 64
  123.280 29166.7 6
  127.920 8333.3 2
  129.072 600000.0 113
  131.200 16666.7 3
  133.040 87500.0 17
  135.120 54166.7 10
  136.800 12500.0 2
  136.960 25000.0 5
  141.040 20833.3 4
  143.120 16666.7 3
  147.120 12500.0 2
  149.280 29166.7 6
  150.720 12500.0 2
  151.139 1445833.3 273
  153.106 137500.0 26
  155.083 137500.0 26
  159.130 208333.3 39
  160.880 58333.3 11
  161.144 391666.7 74
  163.115 166666.7 31
  165.040 25000.0 5
  166.960 16666.7 3
  167.200 33333.3 6
  174.960 20833.3 4
  175.167 87500.0 17
  176.800 58333.3 11
  177.110 620833.3 117
  179.102 295833.3 56
  180.720 8333.3 2
  181.120 600000.0 113
  187.176 50000.0 9
  187.360 29166.7 6
  188.880 8333.3 2
  189.200 8333.3 2
  193.120 16666.7 3
  195.092 5295833.3 999
  195.488 25000.0 5
  195.760 20833.3 4
  201.280 12500.0 2
  203.176 1154166.7 218
  205.063 337500.0 64
  217.120 25000.0 5
  219.110 37500.0 7
  219.280 8333.3 2
  223.063 29166.7 6
  225.040 25000.0 5
  225.200 20833.3 4
  227.149 58333.3 11
  229.040 25000.0 5
  229.360 8333.3 2
  230.980 12500.0 2
  231.120 37500.0 7
  239.200 20833.3 4
  239.440 12500.0 2
  245.169 629166.7 119
  255.169 358333.3 68
  257.172 200000.0 38
  263.120 8333.3 2
  271.200 16666.7 3
  273.200 1391666.7 263
  275.120 12500.0 2
  281.200 12500.0 2
  291.200 58333.3 11
  299.131 416666.7 79
  317.146 2491666.7 470
  317.600 16666.7 3
  335.134 2150000.0 406
//