ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID7046170

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
//