ACCESSION: MSBNK-Chubu_Univ-UT000327
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-014i-0490000000-16e35edd038861c667ac
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  93.200 16666.7 2
  95.020 16666.7 2
  98.880 41666.7 6
  106.000 37500.0 6
  107.080 16666.7 2
  113.080 104166.7 15
  114.580 12500.0 2
  115.050 1158333.3 170
  116.960 33333.3 5
  119.040 41666.7 6
  121.040 8333.3 1
  121.200 20833.3 3
  125.120 16666.7 2
  130.960 37500.0 6
  133.040 137500.0 20
  135.109 208333.3 31
  135.440 8333.3 1
  137.120 20833.3 3
  138.980 20833.3 3
  139.280 12500.0 2
  143.180 12500.0 2
  144.025 158333.3 23
  145.040 25000.0 4
  145.200 20833.3 3
  147.160 25000.0 4
  161.107 154166.7 23
  163.160 29166.7 4
  165.177 150000.0 22
  169.120 33333.3 5
  170.960 29166.7 4
  173.120 133333.3 20
  175.080 195833.3 29
  179.145 100000.0 15
  187.200 25000.0 4
  189.126 450000.0 66
  189.520 12500.0 2
  191.200 54166.7 8
  193.040 33333.3 5
  197.120 8333.3 1
  199.163 804166.7 118
  200.000 16666.7 2
  201.120 83333.3 12
  205.040 12500.0 2
  207.105 62500.0 9
  215.097 120833.3 18
  217.133 6791666.7 999
  217.760 16666.7 2
  219.050 75000.0 11
  229.200 16666.7 2
  233.103 104166.7 15
  235.104 962500.0 142
  235.520 16666.7 2
  237.160 8333.3 1
  243.230 33333.3 5
  251.120 45833.3 7
  251.360 8333.3 1
  253.040 33333.3 5
  253.200 16666.7 2
  255.200 8333.3 1
  261.160 41666.7 6
  266.080 8333.3 1
  266.240 12500.0 2
  271.132 633333.3 93
  273.280 12500.0 2
  279.200 20833.3 3
  283.200 37500.0 6
  283.340 12500.0 2
  289.152 370833.3 55
  307.145 116666.7 17
  315.051 87500.0 13
  315.280 25000.0 4
  333.120 70833.3 10
  351.125 279166.7 41
//