ACCESSION: MSBNK-Chubu_Univ-UT000294
RECORD_TITLE: LTB4_20-Hydroxy; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0f8b-0924000000-bb49aa4e02bfea5085c5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.040 9375.0 61
  92.960 9375.0 61
  108.880 15625.0 102
  110.960 9375.0 61
  123.040 12500.0 82
  129.040 25000.0 163
  151.120 31250.0 204
  155.120 9375.0 61
  159.040 6250.0 41
  161.120 18750.0 122
  177.150 28125.0 183
  181.040 53125.0 347
  195.092 153125.0 999
  205.040 15625.0 102
  217.200 9375.0 61
  218.880 21875.0 143
  231.040 12500.0 82
  261.120 31250.0 204
  271.280 9375.0 61
  289.120 9375.0 61
  289.280 6250.0 41
  333.120 100000.0 652
  351.152 90625.0 591
//