ACCESSION: MSBNK-Chubu_Univ-UT000288
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0a4l-7900000000-aeb350579ea4a84117d0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.960 8333.3 61
  57.120 16666.7 121
  70.940 58333.3 424
  90.960 12500.0 91
  91.840 8333.3 61
  93.120 137500.0 999
  95.040 16666.7 121
  95.200 16666.7 121
  106.960 54166.7 394
  107.120 16666.7 121
  107.600 12500.0 91
  109.088 108333.3 787
  110.880 16666.7 121
  111.120 33333.3 242
  115.040 8333.3 61
  121.040 20833.3 151
  123.040 8333.3 61
  128.960 8333.3 61
  133.040 8333.3 61
  159.060 12500.0 91
  186.960 12500.0 91
//