ACCESSION: MSBNK-Chubu_Univ-UT000280
RECORD_TITLE: LTB4; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-000i-0419000000-061132d646cd5dd85a1b
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  108.984 200000.0 9
  111.120 20833.3 1
  123.120 125000.0 5
  129.040 112500.0 5
  135.040 37500.0 2
  137.280 12500.0 1
  149.200 20833.3 1
  150.720 20833.3 1
  151.257 766666.7 33
  152.320 50000.0 2
  152.720 66666.7 3
  152.960 25000.0 1
  153.233 50000.0 2
  153.500 25000.0 1
  154.480 16666.7 1
  155.200 37500.0 2
  155.520 16666.7 1
  159.200 16666.7 1
  159.440 16666.7 1
  161.128 129166.7 6
  161.343 187500.0 8
  163.200 16666.7 1
  163.469 58333.3 3
  164.640 12500.0 1
  165.040 29166.7 1
  175.453 20833.3 1
  177.310 600000.0 26
  177.760 16666.7 1
  178.080 37500.0 2
  179.040 95833.3 4
  179.292 50000.0 2
  179.760 16666.7 1
  180.560 12500.0 1
  181.263 325000.0 14
  181.680 20833.3 1
  182.400 16666.7 1
  185.440 12500.0 1
  187.360 16666.7 1
  194.240 16666.7 1
  194.554 125000.0 5
  195.274 8875000.0 386
  196.157 787500.0 34
  196.375 529166.7 23
  196.643 487500.0 21
  196.937 54166.7 2
  197.260 112500.0 5
  197.520 66666.7 3
  197.771 25000.0 1
  198.216 75000.0 3
  198.587 20833.3 1
  198.720 20833.3 1
  199.040 33333.3 1
  200.320 25000.0 1
  200.920 12500.0 1
  201.200 25000.0 1
  203.317 633333.3 28
  204.240 25000.0 1
  204.560 16666.7 1
  205.253 229166.7 10
  205.827 20833.3 1
  206.280 87500.0 4
  206.480 16666.7 1
  206.640 12500.0 1
  206.840 29166.7 1
  207.760 12500.0 1
  239.200 33333.3 1
  239.360 37500.0 2
  245.120 25000.0 1
  245.440 83333.3 4
  245.680 12500.0 1
  255.443 370833.3 16
  256.080 20833.3 1
  256.400 25000.0 1
  257.240 25000.0 1
  273.460 1133333.3 49
  274.053 66666.7 3
  274.400 20833.3 1
  274.960 16666.7 1
  291.520 16666.7 1
  299.459 341666.7 15
  299.840 12500.0 1
  300.720 12500.0 1
  317.413 5945833.3 259
  318.112 150000.0 7
  318.465 83333.3 4
  318.773 70833.3 3
  318.960 20833.3 1
  319.120 20833.3 1
  334.500 12500.0 1
  335.167 22958333.3 999
  335.956 150000.0 7
  336.600 12500.0 1
  337.200 20833.3 1
//