ACCESSION: MSBNK-Chubu_Univ-UT000286
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0006-6900000000-a356f0334bf220eb54cc
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.040 8333.3 118
  70.800 12500.0 176
  71.000 20833.3 294
  92.989 70833.3 999
  93.200 16666.7 235
  94.960 16666.7 235
  107.040 25000.0 353
  109.200 25000.0 353
  110.960 12500.0 176
  119.080 29166.7 411
  123.200 12500.0 176
  128.960 16666.7 235
  129.120 8333.3 118
  129.280 8333.3 118
  133.000 25000.0 353
  155.120 12500.0 176
  161.200 20833.3 294
  181.100 12500.0 176
  203.240 8333.3 118
//