MassBank Record: MSJ00043



 LXA4; LC-ESI-QQ; MS2; [M-H]-; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00043
RECORD_TITLE: LXA4; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (2016.10.28)
AUTHORS: , Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
PUBLICATION: Serhan CN, Hamberg M, Samuelsson B., Proc Natl Acad Sci USA 1984, 81, pp 5335-5359.
COMMENT: Chemical was purchased from CAY90410  (Lot D433602-40)
COMMENT: Diagnostic ions: 351.2, 251.1, 235,1, 145.6, 114.9

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$COMPOUND_CLASS: Natural Product; Lipid CH$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: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 17 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm) AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min. AC$CHROMATOGRAPHY: RETENTION_TIME 4.0 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$FOCUSED_ION: PRECURSOR_M/Z 351.21770 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fri-0796000000-05d19d6a20bf1380d76e PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 58.7 1125 7 83.6 2084 13 97.1 967 6 99.2 5077 31 106.5 1148 7 113.2 5196 32 114.9 81465 499 115.5 38387 235 117.0 2688 16 133.1 2034 12 135.1 25280 155 139.0 4523 28 142.8 3650 22 143.6 5126 31 144.6 3199 20 145.6 1258 8 149.1 1746 11 160.8 991 6 162.8 1265 8 165.0 6536 40 169.1 3126 19 173.0 1040 6 175.2 3172 19 179.2 973 6 189.2 16619 102 191.1 1555 10 193.1 4952 30 199.0 1753 11 201.0 1085 7 205.0 955 6 206.8 4638 28 214.9 2358 14 215.6 1762 11 216.9 57989 355 217.5 24409 149 219.0 8471 52 233.0 3312 20 233.5 3287 20 235.1 107594 659 251.1 5778 35 252.9 909 6 253.3 1139 7 271.0 11373 70 271.6 6481 40 289.2 19710 121 307.0 11132 68 307.5 3060 19 315.1 5976 37 315.6 1465 9 333.2 14763 90 350.0 1821 11 351.2 163126 999 //

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