MassBank Record: RP025002



 Palmitoyl-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: RP025002
RECORD_TITLE: Palmitoyl-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 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 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 5.781 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: splash10-0udi-3000900000-c5c1c664cb58dcb1afae PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 71.085 1130 1 83.0849 1422 1 85.0275 422828 416 87.0323 1186 1 95.0855 1244 1 109.101 1080 1 144.1022 3438 3 239.2366 13206 12 341.2686 81864 80 341.287 6052 5 342.2718 15452 15 343.2753 1538 1 400.342 1014934 999 402.3485 36258 35 //