MassBank Record: RP014302



 gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014302
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$SPLASH: splash10-003s-9850000000-54163d6f895368b9032c PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 69.0693 182 162 79.0541 270 241 81.0694 1118 999 82.0731 102 91 93.0703 66 58 95.0847 548 489 97.0974 58 51 102.078 40 35 107.0865 100 89 109.0647 94 83 109.1009 90 80 111.081 48 42 111.1163 46 41 121.1012 122 109 122.1048 36 32 131.0851 42 37 141.0291 50 44 145.1024 164 146 149.0959 100 89 149.1316 136 121 159.1159 158 141 159.1376 64 57 161.1322 102 91 163.1449 110 98 165.1612 102 91 167.105 60 53 177.1248 174 155 177.172 42 37 179.107 36 32 181.1003 36 32 181.123 162 144 191.144 106 94 201.1591 36 32 206.1669 38 33 209.1537 106 94 211.1573 88 78 213.163 98 87 219.2086 50 44 233.2246 62 55 234.2353 38 33 243.2093 328 293 261.2186 130 116 279.2337 346 309 //