MassBank Record: MT000070

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Myristoleic acid (14:1(n-5)); LC-ESI-IT; MS2; m/z: 225.3; [M-H]-

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

ACCESSION: MT000070
RECORD_TITLE: Myristoleic acid (14:1(n-5)); LC-ESI-IT; MS2; m/z: 225.3; [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$NAME: Myristoleic acid (14:1(n-5))
CH$NAME: myristoleate (14:1(n-5))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acid
CH$FORMULA: C14H26O2
CH$EXACT_MASS: 226.193279999999987239789334125816822052001953125
CH$SMILES: CCCCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
CH$LINK: CAS 544-64-9
CH$LINK: COMPTOX DTXSID5041568
CH$LINK: HMDB HMDB02000
CH$LINK: INCHIKEY YWWVWXASSLXJHU-WAYWQWQTSA-N
CH$LINK: KEGG C08322
CH$LINK: LIPIDMAPS LMFA01030051

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$FOCUSED_ION: PRECURSOR_M/Z 225.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0090000000-e588f40ae851251aee81
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.2 0.4 4
  83.2 0.3 3
  94.9 0.2 2
  97.1 0.2 2
  111.2 0.4 4
  153.1 0.8 8
  168.3 0.5 5
  169.4 0.7 7
  181.1 0.4 4
  182.3 0.1 1
  189.0 2.1 21
  190.4 0.9 9
  197.3 0.6 6
  205.4 0.2 2
  207.3 7.3 73
  208.2 1.0 10
  225.2 100.0 999
  226.2 40.3 403
//