ACCESSION: MSBNK-Metabolon-MT000147
RECORD_TITLE: Myristic acid; LC-ESI-IT; MS2; m/z: 227.3; [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$NAME: Myristic acid
CH$NAME: myristate (14:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
CH$LINK: CAS 544-63-8
CH$LINK: HMDB HMDB00806
CH$LINK: KEGG C06424
CH$LINK: LIPIDMAPS LMFA01010014
CH$LINK: INCHIKEY TUNFSRHWOTWDNC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021666

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$FOCUSED_ION: PRECURSOR_M/Z 227.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0090000000-90c0cde444dfbbc0051d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  183.1 0.4 4
  209.2 3.4 34
  210.2 0.3 3
  224.8 0.2 2
  227.2 100.0 999
  228.3 60.8 607
//