MassBank Record: UT000326



 LipoxinA4; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$NAME: LipoxinA4 CH$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 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 10 169.360 16666.7 2 169.840 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 2 190.400 8333.3 1 191.167 162500.0 16 191.600 8333.3 1 193.107 270833.3 27 196.880 12500.0 1 199.180 1020833.3 101 199.600 16666.7 2 200.080 12500.0 1 200.400 12500.0 1 201.120 95833.3 9 201.280 29166.7 3 202.960 12500.0 1 203.360 8333.3 1 205.120 87500.0 9 205.520 8333.3 1 207.225 162500.0 16 207.520 12500.0 1 215.168 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 2 237.040 58333.3 6 239.280 16666.7 2 243.120 75000.0 7 247.200 16666.7 2 251.096 287500.0 28 253.238 95833.3 9 255.120 12500.0 1 261.120 91666.7 9 262.240 12500.0 1 264.240 8333.3 1 266.080 29166.7 3 266.220 12500.0 1 269.200 12500.0 1 271.173 1679166.7 166 271.600 16666.7 2 273.120 8333.3 1 279.120 79166.7 8 279.520 20833.3 2 283.120 33333.3 3 283.333 16666.7 2 289.191 1429166.7 141 289.520 37500.0 4 289.680 8333.3 1 296.960 8333.3 1 297.200 8333.3 1 307.201 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 //