MassBank Record: RP024701



 12-Methyltetradecanoic 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: RP024701
RECORD_TITLE: 12-Methyltetradecanoic 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 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 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 6.965 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: splash10-0006-1190000000-2ee162edc30f67709ed0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 49.0526 104 17 57.0695 226 38 69.07 40 6 71.0491 82 14 71.0854 248 42 85.1004 220 37 89.059 60 10 101.0591 78 13 109.1021 38 6 113.1208 52 8 171.1384 54 9 177.1624 38 6 181.1569 36 6 183.1986 54 9 187.1705 214 36 190.2055 36 6 191.1418 48 8 195.1383 88 15 200.2026 48 8 205.1826 52 8 208.0015 58 9 221.1922 38 6 223.2054 50 8 226.1799 54 9 233.1653 58 9 240.1595 40 6 243.2318 5802 999 245.1178 56 9 245.1303 74 12 //