MassBank Record: RP025003



 Palmitoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP025003
RECORD_TITLE: Palmitoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; 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 250

CH$NAME: Palmitoyl-L-Carnitine CH$NAME: L-Palmitoylcarnitine CH$NAME: (3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C23H45NO4 CH$EXACT_MASS: 399.3349 CH$SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CH$IUPAC: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 CH$LINK: CAS 1935-18-8 CH$LINK: CHEBI 17490 CH$LINK: KEGG C02990 CH$LINK: LIPIDMAPS LMFA07070004 CH$LINK: PUBCHEM CID:11953816 CH$LINK: INCHIKEY XOMRRQXKHMYMOC-OAQYLSRUSA-N CH$LINK: CHEMSPIDER 10128117
AC$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 40 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 5.781 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.3428 MS$FOCUSED_ION: PRECURSOR_M/Z 400.3421 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: splash10-000i-9000000000-65f474aebe55fab0a610 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 57.0326 9630 6 71.0849 29498 21 81.0693 9396 6 83.0851 6176 4 84.0804 3256 2 85.0278 1397998 999 95.0852 8156 5 97.1011 2102 1 109.1006 2586 1 144.1012 4820 3 //