ACCESSION: MSBNK-Chubu_Univ-UT000326
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-014r-0392000000-0a3ef80715276fa2b1e5
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  55.680 12500.0 1
  81.040 16666.7 2
  90.800 12500.0 1
  93.200 12500.0 1
  95.080 12500.0 1
  99.000 70833.3 7
  99.200 29166.7 3
  106.080 20833.3 2
  111.120 12500.0 1
  113.040 66666.7 7
  115.021 1708333.3 169
  115.440 16666.7 2
  116.840 29166.7 3
  117.070 66666.7 7
  119.040 37500.0 4
  120.080 16666.7 2
  121.120 37500.0 4
  123.120 20833.3 2
  125.040 8333.3 1
  125.200 16666.7 2
  131.220 12500.0 1
  133.056 312500.0 31
  133.440 20833.3 2
  135.154 591666.7 58
  139.048 145833.3 14
  141.040 8333.3 1
  142.973 20833.3 2
  143.173 91666.7 9
  144.100 141666.7 14
  144.320 16666.7 2
  145.075 79166.7 8
  147.088 54166.7 5
  149.040 25000.0 2
  151.153 45833.3 5
  155.040 8333.3 1
  159.120 20833.3 2
  161.109 291666.7 29
  163.177 95833.3 9
  165.200 245833.3 24
  167.040 20833.3 2
  169.067 100000.0 10
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  169.840 12500.0 1
  170.880 16666.7 2
  171.120 37500.0 4
  172.880 20833.3 2
  173.177 162500.0 16
  174.800 20833.3 2
  175.147 291666.7 29
  175.600 8333.3 1
  177.136 62500.0 6
  179.080 70833.3 7
  179.360 16666.7 2
  181.040 16666.7 2
  181.200 16666.7 2
  183.160 16666.7 2
  187.213 41666.7 4
  188.400 8333.3 1
  189.171 1308333.3 129
  189.760 25000.0 2
  190.240 25000.0 2
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  196.880 12500.0 1
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  201.120 95833.3 9
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  202.960 12500.0 1
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  205.120 87500.0 9
  205.520 8333.3 1
  207.225 162500.0 16
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  215.168 137500.0 14
  215.360 16666.7 2
  217.156 10116666.7 999
  217.896 37500.0 4
  218.213 16666.7 2
  218.480 16666.7 2
  219.098 304166.7 30
  229.040 29166.7 3
  229.223 12500.0 1
  233.081 450000.0 44
  235.162 3270833.3 323
  236.000 16666.7 2
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  251.096 287500.0 28
  253.238 95833.3 9
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  271.173 1679166.7 166
  271.600 16666.7 2
  273.120 8333.3 1
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  283.120 33333.3 3
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  289.191 1429166.7 141
  289.520 37500.0 4
  289.680 8333.3 1
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  307.201 875000.0 86
  315.131 575000.0 57
  332.800 12500.0 1
  333.123 445833.3 44
  333.440 33333.3 3
  351.136 3458333.3 342
//