ACCESSION: PR100899
RECORD_TITLE: Arachidonic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: Arachidonic acid
CH$NAME: AA
CH$NAME: Ara
CH$NAME: C20:4n-6
CH$NAME: Arachidonate
CH$NAME: Arachidonsaeure
CH$NAME: cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid
CH$NAME: Eicosa-5Z,8Z,11Z,14Z-tetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-Icosatetraenoic acid
CH$NAME: Arachiclonic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C20H32O2
CH$EXACT_MASS: 304.24023
CH$SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 506-32-1
CH$LINK: CHEMSPIDER 392692
CH$LINK: KEGG C00219
CH$LINK: KNAPSACK C00000388
CH$LINK: LIPIDBANK DFA0213
CH$LINK: LIPIDMAPS LMFA01030001
CH$LINK: PUBCHEM CID:444899
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 303.23242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  156.8889 2.774 412
  159.8858 5.034 747
  160.8858 6.728 999
  161.8904 1.752 260
  162.8879 3.316 492
  234.9044 2.16 321
  272.7850 2.132 317
  302.7744 4.69 696
  303.7733 3.315 492
