MassBank Record: RP014301



 gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014301
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 143

CH$NAME: gamma-Linolenic acid CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H30O2 CH$EXACT_MASS: 278.2246 CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- CH$LINK: CAS 506-26-3 CH$LINK: CHEBI 28661 CH$LINK: KEGG D07213 CH$LINK: LIPIDMAPS LMFA01030141 CH$LINK: PUBCHEM CID:5280933 CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N CH$LINK: CHEMSPIDER 4444436
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.691 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 279.2319 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-0190000000-aafc08861dd07d5b9511 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 80.0829 42 4 81.0694 298 29 95.0855 310 30 96.0813 50 4 96.9917 38 3 97.0978 52 5 99.1383 38 3 100.1127 54 5 109.1012 160 15 111.1163 62 6 113.2271 36 3 122.106 36 3 125.0967 56 5 133.1707 64 6 138.01 66 6 147.1378 80 7 148.182 78 7 151.1449 64 6 151.9902 40 3 152.1321 40 3 159.1181 50 4 161.1336 66 6 163.108 70 6 165.1651 100 9 170.1317 50 4 177.1276 150 14 177.1403 40 3 177.1639 40 3 179.1445 248 24 179.1795 36 3 180.1736 56 5 181.1575 84 8 182.1775 78 7 184.1246 54 5 195.1377 312 30 195.1859 54 5 196.1451 78 7 197.0279 44 4 199.1211 58 5 201.1651 44 4 203.2356 44 4 208.2195 54 5 209.1534 156 15 217.1889 66 6 219.1701 40 3 219.197 36 3 221.1313 104 10 223.0645 44 4 225.0889 36 3 233.1165 46 4 237.1853 78 7 237.2182 36 3 239.189 38 3 243.1594 64 6 243.1944 40 3 243.2119 362 35 251.1061 40 3 253.1353 54 5 260.0193 36 3 261.17 42 4 261.2214 826 81 262.2261 338 33 277.2186 52 5 279.2317 10136 999 //