ACCESSION: MSBNK-BGC_Munich-RP008401
RECORD_TITLE: Myristic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 84

CH$NAME: Myristic acid
CH$NAME: tetradecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.2089
CH$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$LINK: CHEBI 28875
CH$LINK: KEGG C06424
CH$LINK: LIPIDMAPS LMFA01010014
CH$LINK: PUBCHEM CID:11005
CH$LINK: INCHIKEY TUNFSRHWOTWDNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10539
CH$LINK: COMPTOX DTXSID6021666

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.807 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.2167
MS$FOCUSED_ION: PRECURSOR_M/Z 229.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-004i-0090000000-941a20d1597eecab6aaa
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.0072 42 8
  153.1008 56 11
  159.1385 46 9
  167.1428 70 14
  179.0469 38 7
  190.1216 44 9
  191.1808 52 10
  195.1136 64 13
  200.2147 44 9
  209.1898 84 17
  225.1964 40 8
  228.1607 38 7
  229.2164 4748 999
  231.2204 44 9
//