MassBank Record: BS003982



 Arachidonic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003982
RECORD_TITLE: Arachidonic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.10.08)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Arachidonic acid CH$NAME: 5Z,8Z,11Z,14Z-Eicosatetraenoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C20H32O2 CH$EXACT_MASS: 304.24023 CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- CH$LINK: CAS 506-32-1 CH$LINK: CHEMSPIDER 392692 CH$LINK: COMPTOX DTXSID4040420 CH$LINK: HMDB HMDB01043 CH$LINK: INCHIKEY YZXBAPSDXZZRGB-DOFZRALJSA-N CH$LINK: KEGG C00219 CH$LINK: KNAPSACK C00000388 CH$LINK: LIPIDBANK DFA0213 CH$LINK: LIPIDMAPS LMFA01030001 CH$LINK: PUBCHEM CID:444899
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8518-1505.15 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1782.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2326 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0049000000-102d050109d3c78b1a25 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 177.1638 82 82 231.2108 339 339 232.2128 78 78 259.2416 136 136 285.2182 66 66 303.2326 999 999 304.2356 275 275 //

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