ACCESSION: MSBNK-Chubu_Univ-UT000331
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:50 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$NAME: Lipoxin A4
CH$NAME: LXA4
CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
CH$NAME: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22498
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
CH$LINK: CAS 89663-86-5
CH$LINK: CAYMAN 90410
CH$LINK: INCHIKEY IXAQOQZEOGMIQS-SSQFXEBMSA-N
CH$LINK: LIPIDBANK DFA8153
CH$LINK: NIKKAJI J138.388D
CH$LINK: PUBCHEM CID:5280914

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014i-1960000000-4eaf5d0cdfa7ada8de12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.120 20833.3 172
  93.040 8333.3 69
  93.360 8333.3 69
  111.080 20833.3 172
  115.040 37500.0 310
  119.060 54166.7 448
  120.160 12500.0 103
  135.040 8333.3 69
  161.200 29166.7 241
  189.120 8333.3 69
  199.120 25000.0 207
  215.120 16666.7 138
  217.171 120833.3 999
//