ACCESSION: MSBNK-Metabolon-MT000114
RECORD_TITLE: Linoleic acid; LC-ESI-IT; MS2; m/z: 279.3; [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$NAME: Linoleic acid
CH$NAME: linoleate (18:2(n-6))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.24023
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
CH$LINK: CAS 60-33-3
CH$LINK: HMDB HMDB00673
CH$LINK: KEGG C01595
CH$LINK: LIPIDMAPS LMFA01030120
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: COMPTOX DTXSID2025505

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$FOCUSED_ION: PRECURSOR_M/Z 279.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0090000000-82b408190d4a59b1e1cb
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  81.1 0.1 1
  83.2 1.6 16
  95.2 0.5 5
  97.2 1.0 10
  107.2 0.2 2
  109.2 0.5 5
  111.3 0.7 7
  113.3 1.1 11
  114.3 0.1 1
  119.1 0.2 2
  121.2 0.1 1
  127.2 0.2 2
  131.3 0.2 2
  135.2 0.2 2
  138.9 0.2 2
  140.2 0.2 2
  149.2 0.7 7
  163.2 1.3 13
  164.2 1.4 14
  165.5 0.2 2
  166.4 0.2 2
  177.1 0.1 1
  179.1 0.2 2
  180.2 1.0 10
  181.3 0.2 2
  182.4 0.2 2
  191.3 0.1 1
  192.9 1.2 12
  195.1 0.5 5
  195.7 0.1 1
  205.2 0.9 9
  206.4 0.3 3
  207.2 0.2 2
  210.3 0.1 1
  211.2 0.8 8
  215.5 0.2 2
  219.3 0.3 3
  220.3 0.2 2
  221.2 0.2 2
  224.1 0.8 8
  233.3 1.3 13
  234.3 1.2 12
  235.1 0.2 2
  237.0 0.6 6
  237.6 0.4 4
  243.3 2.3 23
  244.2 0.4 4
  248.2 0.1 1
  249.3 0.2 2
  259.3 6.9 69
  260.4 4.9 49
  261.3 100.0 999
  262.3 17.7 177
  279.3 3.4 34
  280.3 0.4 4
  337.8 0.4 4
//