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MassBank Record: MT000005

Stearidonic acid (18:4(n-3)); LC-ESI-IT; MS2; m/z: 275.3; [M-H]-

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

ACCESSION: MT000005
RECORD_TITLE: Stearidonic acid (18:4(n-3)); LC-ESI-IT; MS2; m/z: 275.3; [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$NAME: Stearidonic acid (18:4(n-3))
CH$NAME: stearidonate (18:4(n-3))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C18H28O2
CH$EXACT_MASS: 276.20893
CH$SMILES: CCC=CCC=CCC=CCC=CCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
CH$LINK: CAS 111174-40-4
CH$LINK: HMDB HMDB06547
CH$LINK: LIPIDMAPS LMFA01030357
CH$LINK: INCHIKEY JIWBIWFOSCKQMA-LTKCOYKYSA-N
CH$LINK: COMPTOX DTXSID20920493

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$FOCUSED_ION: PRECURSOR_M/Z 275.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0190000000-adcd1a052c188cb4e292
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  93.1 0.6 6
  97.2 0.3 3
  107.2 0.3 3
  111.3 0.4 4
  121.3 0.3 3
  141.4 0.4 4
  151.3 0.1 1
  161.3 0.5 5
  163.2 0.4 4
  173.0 0.2 2
  174.3 0.3 3
  175.3 0.1 1
  177.2 15.9 159
  183.2 0.3 3
  189.3 0.3 3
  191.3 0.4 4
  197.4 0.2 2
  201.3 0.3 3
  203.3 0.5 5
  205.2 0.3 3
  215.5 0.2 2
  219.2 0.2 2
  222.8 0.4 4
  231.3 100.0 999
  232.3 0.1 1
  239.3 1.3 13
  247.3 0.5 5
  255.4 0.4 4
  257.3 7.8 78
  258.3 0.2 2
  259.3 0.1 1
//

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