ACCESSION: MSBNK-Metabolon-MT000086
RECORD_TITLE: Dihomo-alpha-linolenic acid (20:3(n-3)); LC-ESI-IT; MS2; m/z: 305.4; [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$NAME: Dihomo-alpha-linolenic acid (20:3(n-3))
CH$NAME: dihomo-alpha-linolenate (20:3(n-3))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C₂₀H₃₄O₂
CH$EXACT_MASS: 306.25588
CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
CH$LINK: CAS 2091-27-2
CH$LINK: LIPIDMAPS LMFA01030378
CH$LINK: INCHIKEY AHANXAKGNAKFSK-PDBXOOCHSA-N
CH$LINK: COMPTOX DTXSID60920492

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$FOCUSED_ION: PRECURSOR_M/Z 305.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03dr-0090000000-d8dffe611cf00f7d9e6d
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  95.1 0.5 5
  97.2 0.7 7
  98.2 0.3 3
  99.2 0.2 2
  100.8 0.1 1
  107.2 0.2 2
  111.1 0.2 2
  112.9 0.4 4
  114.2 0.5 5
  123.1 1.2 12
  125.3 0.1 1
  127.1 1.5 15
  129.3 0.1 1
  133.2 0.1 1
  134.0 0.1 1
  137.2 0.1 1
  139.1 0.3 3
  141.2 0.4 4
  143.2 0.1 1
  145.4 0.2 2
  149.0 0.1 1
  151.1 0.2 2
  155.2 0.7 7
  159.1 0.3 3
  160.2 0.1 1
  163.1 1.3 13
  163.5 0.2 2
  167.1 0.4 4
  168.2 0.2 2
  169.2 0.2 2
  170.4 0.4 4
  171.4 0.4 4
  173.3 1.8 18
  177.2 0.8 8
  179.1 0.3 3
  182.2 1.4 14
  183.2 0.5 5
  184.0 0.4 4
  185.8 0.1 1
  191.2 1.7 17
  192.1 0.3 3
  193.4 0.3 3
  196.0 0.1 1
  196.4 0.4 4
  197.5 0.2 2
  199.0 3.3 33
  201.0 0.1 1
  203.4 0.1 1
  205.2 2.4 24
  206.1 0.5 5
  207.3 3.1 31
  209.3 3.6 36
  209.7 0.9 9
  211.3 0.2 2
  215.4 0.3 3
  216.1 1.0 10
  217.3 0.1 1
  218.8 0.4 4
  219.3 3.9 39
  220.3 0.4 4
  221.0 0.1 1
  222.1 1.8 18
  223.0 0.3 3
  224.2 0.5 5
  225.0 0.3 3
  231.3 0.9 9
  233.2 5.8 58
  234.2 0.3 3
  235.1 0.1 1
  236.3 0.3 3
  237.3 0.2 2
  241.3 4.9 49
  245.4 0.4 4
  246.2 0.7 7
  247.3 3.8 38
  248.3 0.6 6
  249.4 1.2 12
  250.4 1.1 11
  251.3 0.3 3
  252.2 0.2 2
  257.5 0.4 4
  259.2 0.8 8
  260.0 0.1 1
  261.3 100.0 999
  262.3 14.6 146
  263.3 0.2 2
  267.2 0.7 7
  269.3 1.2 12
  270.2 0.2 2
  275.3 0.9 9
  276.2 0.2 2
  277.2 1.8 18
  278.0 0.2 2
  285.2 10.3 103
  286.1 0.8 8
  286.5 13.0 130
  287.2 62.1 620
  288.3 11.8 118
  289.3 3.5 35
  290.4 0.9 9
  303.3 1.9 19
  305.3 3.6 36
  306.3 1.4 14
//