ACCESSION: MSBNK-RIKEN-PR100632
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: gamma-Linolenic acid
CH$NAME: cis,cis,cis-6,9,12-Octadecatrienoic acid
CH$NAME: gamolenic acid
CH$NAME: 6Z,9Z,12Z-Octadecatrienoic Acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.22458
CH$SMILES: CCCCCC=CCC=CCC=CCCCCC(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$LINK: CHEMSPIDER 4444436
CH$LINK: KEGG C06426
CH$LINK: KNAPSACK C00001226
CH$LINK: LIPIDBANK DFA0180
CH$LINK: LIPIDMAPS LMFA01030141
CH$LINK: PUBCHEM CID:5280933
CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N
CH$LINK: COMPTOX DTXSID7046170

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 277.21677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-dcae4273443fd52bbb03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  164.9045 1.692 34
  233.2223 2.396 48
  277.2168 50.2 999
//