MassBank Record: RP024702



 12-Methyltetradecanoic 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: RP024702
RECORD_TITLE: 12-Methyltetradecanoic 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 247

CH$NAME: 12-Methyltetradecanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H30O2 CH$EXACT_MASS: 242.2246 CH$SMILES: CCC(C)CCCCCCCCCCC(=O)O CH$IUPAC: InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) CH$LINK: CAS 5502-94-3 CH$LINK: CHEBI 39251 CH$LINK: KEGG C16665 CH$LINK: LIPIDMAPS LMFA01020008 CH$LINK: PUBCHEM CID:21672 CH$LINK: INCHIKEY XKLJLHAPJBUBNL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20368
AC$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 6.965 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0748 MS$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: splash10-015l-9310000000-df385fa383b917a7d4ba PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 67.0538 44 105 69.0078 44 105 69.0692 418 999 81.0692 120 286 83.0486 114 272 85.1008 336 803 93.0698 86 205 95.0861 40 95 103.0755 92 219 108.094 108 258 137.1329 58 138 154.1301 50 119 163.1117 36 86 163.1432 90 215 187.1699 38 90 241.154 38 90 243.2326 184 439 //