ACCESSION: MSBNK-Chubu_Univ-UT000283
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0udj-0931000000-ccfdaa3226146fe9edc3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.200 12500.0 23
  66.000 8333.3 15
  70.869 83333.3 150
  83.040 8333.3 15
  92.992 133333.3 240
  105.120 12500.0 23
  105.280 16666.7 30
  107.143 20833.3 38
  109.113 212500.0 383
  111.016 108333.3 195
  118.960 12500.0 23
  119.120 12500.0 23
  122.880 20833.3 38
  123.125 120833.3 218
  128.560 12500.0 23
  129.013 229166.7 413
  131.120 12500.0 23
  133.020 12500.0 23
  135.040 20833.3 38
  145.040 8333.3 15
  147.200 12500.0 23
  148.960 12500.0 23
  149.200 12500.0 23
  151.062 387500.0 699
  153.040 12500.0 23
  153.280 16666.7 30
  155.040 41666.7 75
  158.960 20833.3 38
  161.116 212500.0 383
  163.180 70833.3 128
  175.104 62500.0 113
  177.029 154166.7 278
  179.040 33333.3 60
  179.280 16666.7 30
  181.046 279166.7 503
  187.080 62500.0 113
  189.120 20833.3 38
  195.071 554166.7 999
  203.141 441666.7 796
  204.960 54166.7 98
  205.120 16666.7 30
  219.160 16666.7 30
  223.040 8333.3 15
  229.120 8333.3 15
  231.120 8333.3 15
  244.880 8333.3 15
  245.200 145833.3 263
  255.074 75000.0 135
  255.280 8333.3 15
  257.160 33333.3 60
  272.880 16666.7 30
  273.185 179166.7 323
  299.120 141666.7 255
  317.149 225000.0 406
  335.178 145833.3 263
//