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MassBank Record: MSBNK-RIKEN-PR100899

Arachidonic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100899
RECORD_TITLE: Arachidonic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
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: 5Z,8Z,11Z,14Z-Eicosatetraenoic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C20H32O2
CH$EXACT_MASS: 304.24023
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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: COMPTOX DTXSID4040420
CH$LINK: HMDB HMDB01043
CH$LINK: INCHIKEY YZXBAPSDXZZRGB-DOFZRALJSA-N
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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 303.23242
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0nmi-0913000000-95846e8d5e8afd29664b
PK$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
//

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