MassBank Record: UT000325



 LipoxinA4; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000325
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:20 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$NAME: LipoxinA4 CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid CH$NAME: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatetraenoic acid CH$NAME: LXA4 CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22497 CH$SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(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: LIPIDBANK XPR4001 CH$LINK: NIKKAJI J138.388D
AC$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 20 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$SPLASH: splash10-0uxr-0389000000-1f408b7165b3d3c57439 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 98.960 16666.7 2 99.120 16666.7 2 113.200 20833.3 2 114.640 20833.3 2 115.040 1083333.3 125 115.440 25000.0 3 117.040 16666.7 2 120.880 25000.0 3 121.200 12500.0 1 132.720 20833.3 2 133.040 133333.3 15 133.360 16666.7 2 135.195 329166.7 38 135.440 25000.0 3 135.600 12500.0 1 137.200 12500.0 1 138.960 16666.7 2 139.120 12500.0 1 139.280 29166.7 3 143.120 45833.3 5 144.000 62500.0 7 145.200 8333.3 1 151.120 25000.0 3 155.120 16666.7 2 159.120 62500.0 7 161.187 58333.3 7 163.120 12500.0 1 163.280 8333.3 1 164.960 33333.3 4 165.120 41666.7 5 167.040 16666.7 2 169.080 16666.7 2 169.280 8333.3 1 173.215 45833.3 5 175.120 145833.3 17 179.120 37500.0 4 179.400 8333.3 1 181.200 8333.3 1 183.120 8333.3 1 187.253 41666.7 5 189.194 512500.0 59 189.440 87500.0 10 189.920 16666.7 2 190.080 16666.7 2 190.400 8333.3 1 191.040 95833.3 11 191.560 12500.0 1 192.700 12500.0 1 193.171 175000.0 20 194.000 12500.0 1 195.360 8333.3 1 199.160 279166.7 32 200.560 37500.0 4 201.280 12500.0 1 205.180 29166.7 3 206.960 25000.0 3 207.200 87500.0 10 207.440 20833.3 2 215.040 83333.3 10 215.280 50000.0 6 215.440 16666.7 2 217.199 3595833.3 415 217.890 116666.7 13 218.160 20833.3 2 218.530 37500.0 4 218.800 25000.0 3 219.144 362500.0 42 233.158 370833.3 43 235.193 2445833.3 283 235.880 25000.0 3 236.240 29166.7 3 236.960 8333.3 1 237.220 12500.0 1 239.360 8333.3 1 243.280 25000.0 3 251.190 362500.0 42 253.120 70833.3 8 253.333 16666.7 2 261.120 20833.3 2 264.240 8333.3 1 265.520 8333.3 1 266.080 8333.3 1 271.234 766666.7 89 271.680 16666.7 2 272.000 12500.0 1 279.200 20833.3 2 289.236 862500.0 100 290.240 20833.3 2 291.200 8333.3 1 307.278 633333.3 73 315.255 529166.7 61 316.400 12500.0 1 332.720 8333.3 1 333.224 670833.3 78 351.126 8645833.3 999 351.740 12500.0 1 //