MassBank Record: BS001073



 a-Linolenic acid (NMR); 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: BS001073
RECORD_TITLE: a-Linolenic acid (NMR); 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$NAME: a-Linolenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H30O2 CH$EXACT_MASS: 278.2246 CH$SMILES: OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N CH$LINK: COMPTOX DTXSID7025506
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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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 1672.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0091010000-6922411e48d747e592b5 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 116.9278 2 2 128.0094 3 3 271.2267 2 2 277.2178 999 999 278.2205 215 215 279.2228 25 25 280.2242 1 1 311.1674 2 2 345.2040 19 19 346.2070 4 4 375.1460 6 6 377.1421 104 104 378.1441 32 32 379.1449 9 9 407.1754 1 1 428.2151 5 5 556.0020 40 40 557.0052 5 5 561.4518 1 1 577.4230 100 100 578.4258 40 40 579.4284 9 9 645.4097 9 9 646.4103 4 4 717.3381 1 1 728.4226 10 10 729.4272 4 4 871.6094 10 10 872.6145 6 6 877.6268 36 36 878.6306 21 21 879.6359 6 6 889.5833 4 4 890.5848 2 2 945.6097 3 3 946.6097 1 1 1028.6265 6 6 1029.6281 3 3 1171.8131 6 6 1172.8191 2 2 1177.8322 13 13 1178.8359 11 11 1179.8347 3 3 1328.8026 1 1 1472.0129 1 1 1473.0157 1 1 1478.0328 5 5 1479.0422 6 6 //

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