MassBank Record: RP025402



 Tetradecanoyl-L-Carnitine; 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: RP025402
RECORD_TITLE: Tetradecanoyl-L-Carnitine; 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 254

CH$NAME: Tetradecanoyl-L-Carnitine CH$NAME: L-Myristoylcarnitine CH$NAME: (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C21H41NO4 CH$EXACT_MASS: 371.3036 CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 CH$LINK: CHEBI 84634 CH$LINK: PUBCHEM CID:53477791 CH$LINK: INCHIKEY PSHXNVGSVNEJBD-LJQANCHMSA-N CH$LINK: CHEMSPIDER 30776567
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$CHROMATOGRAPHY: RETENTION_TIME 5.378 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 372.3129 MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108 MS$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$SPLASH: splash10-00dr-7009000000-293235d01345fda6d2ae PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 71.0849 3638 2 83.0848 1742 1 85.0276 1390100 929 95.085 7448 4 97.1005 3550 2 109.1007 3946 2 111.1163 3388 2 123.1166 2438 1 137.132 1716 1 144.1019 16722 11 211.2053 42742 28 229.2164 2424 1 313.237 197282 131 314.2408 38412 25 315.2438 2334 1 372.3108 1493460 999 374.3172 48490 32 //