MassBank Record: RP008401



 Myristic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //