MassBank Record: MT000054

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Docosahexaenoic acid (22:6(n-3)); LC-ESI-IT; MS2; m/z: 327.3; [M-H]-

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

ACCESSION: MT000054
RECORD_TITLE: Docosahexaenoic acid (22:6(n-3)); LC-ESI-IT; MS2; m/z: 327.3; [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$NAME: Docosahexaenoic acid
CH$NAME: Docosahexaenoic acid (22:6(n-3))
CH$NAME: 4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoic acid
CH$NAME: DHA
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C22H32O2
CH$EXACT_MASS: 328.2402299999999968349584378302097320556640625
CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
CH$LINK: CAS 6217-54-5
CH$LINK: CHEBI 28125
CH$LINK: CHEMSPIDER 393183
CH$LINK: COMPTOX DTXSID5040465
CH$LINK: HMDB HMDB02183
CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N
CH$LINK: KEGG C06429
CH$LINK: LIPIDBANK DFA0224
CH$LINK: LIPIDMAPS LMFA01030185
CH$LINK: PUBCHEM CID:445580

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$FOCUSED_ION: PRECURSOR_M/Z 327.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0190000000-e6566b5aff7cefa4ae5d
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  107.2 0.2 2
  131.2 0.2 2
  137.3 0.2 2
  145.2 0.2 2
  159.2 0.2 2
  161.3 0.5 5
  163.3 0.3 3
  173.3 0.4 4
  175.2 0.2 2
  177.3 0.7 7
  183.1 0.5 5
  184.2 0.7 7
  185.1 0.5 5
  189.3 0.2 2
  191.3 8.3 83
  203.3 0.3 3
  205.3 0.2 2
  227.2 0.2 2
  229.3 3.7 37
  235.3 0.2 2
  241.2 0.1 1
  249.3 1.9 19
  255.3 0.2 2
  267.4 0.7 7
  281.4 0.2 2
  283.2 100.0 999
  284.3 0.3 3
  291.3 0.1 1
  292.3 0.2 2
  309.3 1.5 15
  310.3 0.2 2
  326.2 0.2 2
//