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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)

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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//

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