MassBank Record: RP024602



 13-methylmyristic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP024602
RECORD_TITLE: 13-methylmyristic acid; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-00ks-9120000000-03a7792ef0596c99cc61 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 69.0696 492 999 73.0654 48 97 75.0439 76 154 79.0549 36 73 85.1009 230 467 89.0589 290 588 95.0851 194 393 97.0656 106 215 103.0752 76 154 109.1019 86 174 133.1598 42 85 146.0955 48 97 182.0817 48 97 200.014 74 150 200.1184 70 142 239.0832 78 158 243.233 66 134 252.1454 106 215 //