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MassBank Record: MT000072

Linolenic acid (omega-3-or-omega-6); LC-ESI-IT; MS2; m/z: 277.3; [M-H]-

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

ACCESSION: MT000072
RECORD_TITLE: Linolenic acid (omega-3-or-omega-6); LC-ESI-IT; MS2; m/z: 277.3; [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$NAME: Linolenic acid (omega-3-or-omega-6)
CH$NAME: linolenate (omega-3-or-omega-6)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C18H30O2
CH$EXACT_MASS: 278.22458
CH$SMILES: CCC=CCC=CCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
CH$LINK: CAS 463-40-1 506-26-3
CH$LINK: HMDB HMDB01388 HMDB03073
CH$LINK: KEGG C06427 C06426
CH$LINK: LIPIDMAPS LMFA01030152 LMFA01030141
CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N
CH$LINK: COMPTOX DTXSID7025506

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$FOCUSED_ION: PRECURSOR_M/Z 277.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-001i-0090000000-a18b573ad888d048efa6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  83.2 0.5 5
  95.2 0.1 1
  97.3 0.2 2
  109.7 1.8 18
  123.4 1.9 19
  127.2 0.1 1
  133.4 0.1 1
  135.2 0.2 2
  143.4 0.3 3
  144.3 0.2 2
  145.1 0.8 8
  146.1 0.3 3
  150.3 1.0 10
  157.5 0.1 1
  163.4 0.9 9
  165.3 0.6 6
  172.9 0.8 8
  173.3 0.2 2
  174.3 0.5 5
  177.1 0.6 6
  179.2 3.9 39
  180.2 0.8 8
  181.3 0.1 1
  182.2 0.1 1
  183.2 0.5 5
  188.3 0.1 1
  191.2 1.6 16
  192.2 0.4 4
  195.3 0.1 1
  196.3 0.8 8
  203.4 0.3 3
  205.3 2.3 23
  206.3 0.5 5
  207.2 1.0 10
  215.1 0.7 7
  219.2 1.2 12
  220.2 0.8 8
  220.9 0.1 1
  222.1 0.8 8
  223.3 1.1 11
  229.1 0.1 1
  231.2 0.9 9
  233.2 100.0 999
  234.3 7.2 72
  239.5 0.6 6
  241.3 0.8 8
  247.2 0.4 4
  257.3 5.9 59
  258.2 1.9 19
  259.2 39.4 394
  260.3 6.2 62
  261.3 2.4 24
  262.3 0.2 2
  277.3 0.5 5
  278.3 0.4 4
//

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