MassBank Record: UT000331



 LipoxinA4; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000331
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:50 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 50 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$SPLASH: splash10-014i-1960000000-4eaf5d0cdfa7ada8de12 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 91.120 20833.3 172 93.040 8333.3 69 93.360 8333.3 69 111.080 20833.3 172 115.040 37500.0 310 119.060 54166.7 448 120.160 12500.0 103 135.040 8333.3 69 161.200 29166.7 241 189.120 8333.3 69 199.120 25000.0 207 215.120 16666.7 138 217.171 120833.3 999 //