MassBank Record: BS004005



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

ACCESSION: BS004005
RECORD_TITLE: 10E, 12Z-Linoleic acid; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.10.07)
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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 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$CHROMATOGRAPHY: RETENTION_TIME 1816.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0092010000-9ed35273f7b305463ab9 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 128.0087 4 4 279.2349 999 999 280.2376 223 223 281.2400 26 26 347.2206 30 30 348.2241 6 6 377.1640 12 12 379.1587 226 226 380.1604 71 71 381.1612 18 18 430.2307 8 8 556.0020 42 42 557.0062 4 4 581.4553 122 122 582.4587 48 48 583.4623 11 11 //

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