MassBank Record: BS004025



 9Z, 11E-Linoleic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS004025
RECORD_TITLE: 9Z, 11E-Linoleic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.10.09)
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$NAME: 9Z, 11E-Linoleic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.2402 CH$SMILES: C(C(C(C(C(C(/C(=C(/C(=C(\C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])/[H])\[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9- CH$LINK: INCHIKEY JBYXPOFIGCOSSB-GOJKSUSPSA-N CH$LINK: CAS 2540-56-9 CH$LINK: COMPTOX DTXSID1041003
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1820.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0091010000-52cb4af6370469644ffa PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 279.2336 999 999 280.2365 215 215 281.2388 26 26 347.2203 72 72 348.2232 16 16 379.1573 45 45 380.1601 15 15 415.2074 5 5 430.2306 15 15 556.0021 54 54 557.0041 7 7 581.4556 105 105 582.4590 43 43 583.4594 10 10 611.5073 6 6 649.4429 35 35 650.4456 14 14 666.0216 23 23 //

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