MassBank Record: RP024601



 13-methylmyristic 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: RP024601
RECORD_TITLE: 13-methylmyristic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 246

CH$NAME: 13-methylmyristic acid CH$NAME: 13-methyltetradecanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H30O2 CH$EXACT_MASS: 242.2246 CH$SMILES: CC(C)CCCCCCCCCCCC(=O)O CH$IUPAC: InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) CH$LINK: CAS 2485-71-4 CH$LINK: CHEBI 39250 CH$LINK: LIPIDMAPS LMFA01020009 CH$LINK: PUBCHEM CID:151014 CH$LINK: INCHIKEY ZOCYQVNGROEVLU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 133106
AC$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 6.986 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 243.2319 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: splash10-0006-0190000000-97300627e396667ebb67 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 57.0447 84 14 79.0751 36 6 87.011 40 7 88.1245 68 11 95.085 84 14 97.1016 40 7 100.2188 38 6 104.1061 40 7 118.9994 36 6 121.1019 56 9 133.0757 46 8 139.1115 50 8 154.9998 66 11 157.0865 48 8 157.1236 126 22 174.1284 104 18 179.1417 52 9 183.1005 56 9 185.1172 60 10 189.1147 100 17 205.1964 60 10 212.1524 60 10 213.0559 50 8 213.1848 70 12 218.0847 98 17 225.2231 42 7 228.0667 46 8 236.153 74 13 240.159 46 8 241.1888 82 14 243.232 5664 999 //