ACCESSION: MSBNK-Chubu_Univ-UT000293
RECORD_TITLE: LTB4_20-Hydroxy; 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$NAME: LTB4_20-Hydroxy
CH$NAME: 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
CH$NAME: (5R,12S,6Z,8E,10E,14Z)-5,12,20-Trihydroxy-6,8,10,14-icosatetraenoic acid
CH$NAME: 20-hydroxy LTB4
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
CH$LINK: CAS 79516-82-8
CH$LINK: CAYMAN 20190
CH$LINK: LIPIDBANK XPR3120
CH$LINK: NIKKAJI J381.079H
CH$LINK: INCHIKEY PTJFJXLGRSTECQ-PSPARDEHSA-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$SPLASH: splash10-0uea-0709000000-d7a7994b98cf3bfbe072
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  93.040 6250.0 6
  109.040 12500.0 11
  114.960 6250.0 6
  129.040 12500.0 11
  151.151 121875.0 110
  161.051 71875.0 65
  176.989 46875.0 42
  177.280 12500.0 11
  179.040 31250.0 28
  181.040 28125.0 25
  189.120 21875.0 20
  195.077 1106250.0 999
  205.120 37500.0 34
  219.063 21875.0 20
  219.280 6250.0 6
  261.156 50000.0 45
  271.280 15625.0 14
  273.100 12500.0 11
  283.360 6250.0 6
  289.200 25000.0 23
  315.127 84375.0 76
  315.280 25000.0 23
  333.132 618750.0 559
  333.490 15625.0 14
  351.126 1100000.0 993
  351.680 6250.0 6
//