ACCESSION: MSBNK-Antwerp_Univ-METOX_N104932_D0B8
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1049

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 C06426
CH$LINK: LIPIDMAPS LMFA01030141
CH$LINK: PUBCHEM CID:5280933
CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N
CH$LINK: CHEMSPIDER 4444436

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1571
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 357.1898
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2384
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33544
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0a4i-0090000000-0e165315ad8db9f697ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.2427 C5H32O2- 1 124.2408 15.32
  135.2132 C9H27- 1 135.2118 10.5
  170.0186 C14H2- 1 170.0162 13.98
  195.1018 C11H15O3- 1 195.1027 -4.38
  242.1147 C19H14- 1 242.1101 19.15
  255.2332 C16H31O2- 1 255.233 0.99
  256.2356 C16H32O2- 1 256.2408 -20.3
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  124.2427 36 7
  135.2132 38.6 7
  170.0186 31.5 6
  195.1018 142.7 28
  242.1147 107.4 21
  255.2332 5072.4 999
  256.2356 318.5 62
//