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MassBank Record: MT000113

Arachidonic acid; LC-ESI-IT; MS2; m/z: 303.4; [M-H]-

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

ACCESSION: MT000113
RECORD_TITLE: Arachidonic acid; LC-ESI-IT; MS2; m/z: 303.4; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Arachidonic acid
CH$NAME: 5Z,8Z,11Z,14Z-Eicosatetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$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$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 303.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0090000000-2fb9003e782ec3d05e20
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  93.1 0.3 3
  95.2 0.2 2
  107.2 0.3 3
  141.1 0.5 5
  163.2 0.2 2
  177.2 0.6 6
  179.2 0.2 2
  183.3 0.2 2
  191.3 0.5 5
  197.4 0.1 1
  201.3 0.5 5
  205.3 17.1 171
  211.2 0.2 2
  217.3 0.4 4
  219.2 0.4 4
  225.3 0.2 2
  231.3 0.5 5
  233.3 0.2 2
  257.5 0.2 2
  259.3 100.0 999
  260.3 0.8 8
  261.3 1.2 12
  265.1 0.4 4
  267.3 1.1 11
  268.3 0.1 1
  283.4 0.5 5
  285.3 10.2 102
  286.3 0.5 5
//

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