MassBank Record: MT000020

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Docosapentaenoic acid (22:5(n-3)); LC-ESI-IT; MS2; m/z: 329.4; [M-H]-

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

ACCESSION: MT000020
RECORD_TITLE: Docosapentaenoic acid (22:5(n-3)); LC-ESI-IT; MS2; m/z: 329.4; [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$NAME: Docosapentaenoic acid (22:5(n-3))
CH$NAME: docosapentaenoate (22:5(n-3))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C22H34O2
CH$EXACT_MASS: 330.25587999999999055944499559700489044189453125
CH$SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 24880-45-3
CH$LINK: HMDB HMDB01976
CH$LINK: INCHIKEY YUFFSWGQGVEMMI-JLNKQSITSA-N
CH$LINK: KEGG C16513

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$FOCUSED_ION: PRECURSOR_M/Z 329.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0090000000-260dcf8cd2e9cacf0e81
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  117.2 0.2 2
  133.2 0.3 3
  163.2 0.1 1
  169.2 0.1 1
  177.2 0.2 2
  179.3 0.3 3
  191.3 0.6 6
  193.2 0.5 5
  205.3 1.1 11
  217.3 0.2 2
  219.3 0.4 4
  223.3 0.2 2
  231.3 9.5 95
  232.3 0.2 2
  233.2 0.2 2
  245.2 0.2 2
  251.3 3.6 36
  259.3 0.2 2
  273.4 0.2 2
  283.4 0.1 1
  285.3 100.0 999
  286.3 2.4 24
  293.3 0.8 8
  294.3 0.2 2
  310.6 0.2 2
  311.3 5.3 53
  312.3 0.9 9
//