ACCESSION: MSBNK-Chubu_Univ-UT000328
RECORD_TITLE: LipoxinA4; 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$NAME: Lipoxin A4
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-014i-0390000000-f26b46b4b766c8fa9cc4
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  95.140 12500.0 4
  99.080 20833.3 7
  106.160 12500.0 4
  109.040 12500.0 4
  113.200 12500.0 4
  115.049 320833.3 102
  119.056 25000.0 8
  126.800 8333.3 3
  132.880 16666.7 5
  133.080 20833.3 7
  135.093 37500.0 12
  139.040 16666.7 5
  139.200 12500.0 4
  143.120 12500.0 4
  144.080 29166.7 9
  144.920 33333.3 11
  146.080 8333.3 3
  149.040 12500.0 4
  151.040 12500.0 4
  161.084 50000.0 16
  163.040 66666.7 21
  165.120 37500.0 12
  171.040 12500.0 4
  173.051 100000.0 32
  175.070 87500.0 28
  176.000 8333.3 3
  179.120 20833.3 7
  187.120 12500.0 4
  189.126 208333.3 66
  191.173 29166.7 9
  193.040 8333.3 3
  199.120 420833.3 133
  201.040 29166.7 9
  202.000 12500.0 4
  207.120 20833.3 7
  215.040 116666.7 37
  217.111 3150000.0 999
  233.093 16666.7 5
  235.145 304166.7 96
  242.960 8333.3 3
  253.120 8333.3 3
  271.200 45833.3 15
  289.140 41666.7 13
  307.280 8333.3 3
  315.120 16666.7 5
//