ACCESSION: MSBNK-Chubu_Univ-UT000284
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0udj-1940000000-ef988be204f5c54f4b21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.640 12500.0 64
  70.960 12500.0 64
  71.280 8333.3 43
  93.120 20833.3 106
  95.040 20833.3 106
  109.063 25000.0 128
  111.120 41666.7 213
  121.120 54166.7 276
  122.940 33333.3 170
  123.120 16666.7 85
  128.960 37500.0 191
  129.120 25000.0 128
  151.040 45833.3 234
  151.280 29166.7 149
  159.040 25000.0 128
  161.040 25000.0 128
  161.280 16666.7 85
  163.120 20833.3 106
  177.060 66666.7 340
  181.008 62500.0 319
  195.068 95833.3 489
  201.120 8333.3 43
  203.120 195833.3 999
  229.120 8333.3 43
  245.200 79166.7 404
  273.100 12500.0 64
//