ACCESSION: MSBNK-Chubu_Univ-UT000290
RECORD_TITLE: LTB4_20-Hydroxy; 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$NAME: LTB4_20-Hydroxy
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0udi-0009000000-a681c9193735a4386b49
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  194.960 40625.0 3
  195.120 46875.0 3
  333.180 375000.0 26
  351.121 14193750.0 999
  352.000 12500.0 1
  352.880 9375.0 1
//