MassBank Record: BS001065



 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001065
RECORD_TITLE: 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.11.25)
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$NAME: 9Z,12Z-Linoleic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.2402 CH$SMILES: OC(CCCCCCC/C=C\C/C=C\CCCCC)=O CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N CH$LINK: COMPTOX DTXSID2025505
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 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8506-1505.12 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1791.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0091021000-0e44779958d5744d873b PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 116.9283 18 18 128.0099 36 36 248.9719 13 13 279.0091 39 39 279.2334 999 999 280.2361 174 174 281.2388 20 20 285.9664 19 19 347.2197 67 67 347.9377 15 15 348.2226 15 15 353.9542 13 13 379.1577 47 47 380.1595 16 16 409.1897 17 17 415.9248 16 16 430.0084 14 14 430.2303 21 21 556.0020 297 297 557.0045 38 38 581.4540 55 55 582.4579 25 25 643.4223 13 13 649.4401 19 19 655.9904 15 15 666.0197 114 114 667.0231 19 19 683.0099 14 14 732.4522 12 12 737.9509 13 13 749.0306 11 11 877.6557 12 12 883.6742 14 14 //

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