ACCESSION: MSBNK-RIKEN_ReSpect-PT203900
RECORD_TITLE: gamma-Linolenic acid, 6Z,9Z,12Z-Octadecatrienoic Acid, (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid, cis,cis,cis-6,9,12-Octadecatrienoic acid, gamolenic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: gamma-Linolenic acid
CH$NAME: 6Z,9Z,12Z-Octadecatrienoic Acid
CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CH$NAME: cis,cis,cis-6,9,12-Octadecatrienoic acid
CH$NAME: gamolenic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Linolenic acid
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.436
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)
CH$LINK: CAS 506-26-3
CH$LINK: INCHIKEY VZCCETWTMQHEPK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
//