MassBank Record: BS004006



 10E, 12Z-Linoleic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS004006
RECORD_TITLE: 10E, 12Z-Linoleic acid; LC-ESI-QTOF; MS
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$NAME: 10E, 12Z-Linoleic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.2402 CH$SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=O)O CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ CH$LINK: INCHIKEY GKJZMAHZJGSBKD-NMMTYZSQSA-N CH$LINK: CAS 2420-56-6 CH$LINK: PUBCHEM CID:5282800
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8482-1505.09 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 1816.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0091010000-dbc6f486bd4b62b79961 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 279.2338 999 999 280.2369 167 167 347.2208 46 46 379.1592 65 65 380.1607 20 20 556.0032 41 41 581.4559 72 72 582.4592 28 28 //

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