ACCESSION: MSBNK-Chubu_Univ-UT000299
RECORD_TITLE: LTB5; LC-ESI-QIT; MS2; CE:15 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$NAME: LTB5
CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z,17Z-eicosapentaenoic acid
CH$NAME: 5,12-Dihydroxy-6,8,10,14,17-icosapentaenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CAS 88763-92-2
CH$LINK: LIPIDBANK XPR4102
CH$LINK: NIKKAJI J373.697K
CH$LINK: INCHIKEY BISQPGCQOHLHQK-HDNPQISLSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-001i-0009000000-a9ad07c18d3c052b63ac
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  147.120 25000.0 1
  151.120 21875.0 1
  151.360 12500.0 1
  155.200 18750.0 1
  177.120 12500.0 1
  179.120 25000.0 1
  180.960 18750.0 1
  181.227 15625.0 1
  181.360 15625.0 1
  195.142 862500.0 43
  201.333 125000.0 6
  204.800 12500.0 1
  205.190 21875.0 1
  223.280 15625.0 1
  237.280 12500.0 1
  243.200 12500.0 1
  253.262 65625.0 3
  271.287 362500.0 18
  297.148 84375.0 4
  297.440 15625.0 1
  297.920 15625.0 1
  315.184 1100000.0 54
  316.030 28125.0 1
  316.400 21875.0 1
  333.119 20237500.0 999
  333.863 25000.0 1
  334.240 12500.0 1
//