ACCESSION: MSBNK-Chubu_Univ-UT000302
RECORD_TITLE: LTB5; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0002-0912000000-00b3332ca1c15daab105
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  70.320 15625.0 16
  93.040 15625.0 16
  106.980 15625.0 16
  109.040 75000.0 79
  111.080 12500.0 13
  118.960 9375.0 10
  122.960 65625.0 69
  129.015 84375.0 88
  133.040 6250.0 7
  141.040 9375.0 10
  147.160 9375.0 10
  151.110 203125.0 213
  155.120 18750.0 20
  159.120 9375.0 10
  161.143 225000.0 236
  163.120 21875.0 23
  173.084 65625.0 69
  173.440 9375.0 10
  175.120 6250.0 7
  176.967 59375.0 62
  177.120 59375.0 62
  179.120 50000.0 52
  181.068 143750.0 151
  185.040 9375.0 10
  189.040 6250.0 7
  195.090 953125.0 999
  195.440 12500.0 13
  201.142 112500.0 118
  205.107 40625.0 43
  217.120 9375.0 10
  243.200 31250.0 33
  253.120 25000.0 26
  271.154 131250.0 138
  297.067 56250.0 59
  315.118 221875.0 233
  333.153 328125.0 344
//