ACCESSION: MSBNK-Antwerp_Univ-METOX_N104927_9CB7
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1684
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1894
MS$FOCUSED_ION: PRECURSOR_M/Z 277.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 105920
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$SPLASH: splash10-004i-0090000000-8650a540db67fda2846b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0489 C5H7O- 1 83.0502 -15.58
  91.0534 C7H7- 1 91.0553 -21.47
  97.0671 C6H9O- 1 97.0659 11.99
  101.0586 C5H9O2- 1 101.0608 -22.09
  140.0855 C8H12O2- 1 140.0843 8.86
  145.0671 C10H9O- 1 145.0659 8.14
  148.0863 C10H12O- 1 148.0894 -20.89
  165.1296 C11H17O- 1 165.1285 6.69
  205.1965 C15H25- 1 205.1962 1.77
  233.2259 C17H29- 1 233.2275 -6.96
  239.1839 C18H23- 1 239.1805 14.13
  257.1881 C18H25O- 1 257.1911 -11.8
  259.2047 C18H27O- 1 259.2067 -7.78
  275.1991 C18H27O2- 1 275.2017 -9.39
  277.2172 C18H29O2- 1 277.2173 -0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  83.0489 148.7 8
  91.0534 137.3 8
  97.0671 193 11
  101.0586 89.3 5
  140.0855 96.5 5
  145.0671 83.7 5
  148.0863 112.9 6
  165.1296 101.4 6
  205.1965 65.4 3
  233.2259 339.9 20
  239.1839 25.6 1
  257.1881 45.6 2
  259.2047 138.7 8
  275.1991 231.8 13
  277.2172 16599.6 999
//