ACCESSION: MSBNK-BGC_Munich-RP030403
RECORD_TITLE: ?-linolenic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 304

CH$NAME: ?-linolenic acid
CH$NAME: linolenic acid
CH$NAME: (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.2246
CH$SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
CH$LINK: CAS 463-40-1
CH$LINK: CHEBI 27432
CH$LINK: KEGG C06427
CH$LINK: LIPIDMAPS LMFA01030152
CH$LINK: PUBCHEM CID:5280934
CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N
CH$LINK: CHEMSPIDER 4444437
CH$LINK: COMPTOX DTXSID7025506

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.658 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$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$SPLASH: splash10-014i-9000000000-30a78f0f998709eb62fe
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0183 68 5
  55.0541 190 15
  57.0694 186 15
  65.0381 406 32
  66.0465 62 5
  67.0536 12298 999
  71.0487 58 4
  71.0861 60 4
  73.0284 48 3
  79.0541 1272 103
  80.0587 104 8
  81.0692 5906 479
  83.0856 44 3
  93.0694 402 32
  94.0732 146 11
  95.0852 1742 141
  96.0887 150 12
  105.0448 46 3
  105.0693 86 6
  107.0855 78 6
  109.1014 302 24
  149.0224 44 3
  159.1184 54 4
//