ACCESSION: MSBNK-Chubu_Univ-UT000295
RECORD_TITLE: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0il1-0910000000-8f7913074625390c6208
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  109.040 15625.0 624
  111.040 9375.0 375
  123.120 12500.0 500
  129.040 6250.0 250
  129.200 6250.0 250
  151.040 18750.0 749
  161.040 25000.0 999
  179.040 9375.0 375
  180.900 18750.0 749
  195.100 18750.0 749
  219.040 15625.0 624
  273.200 6250.0 250
//