MassBank Record: RP025502



 Hexanoyl-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: RP025502
RECORD_TITLE: Hexanoyl-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 255

CH$NAME: Hexanoyl-L-Carnitine CH$NAME: L-Hexanoylcarnitine CH$NAME: (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C13H25NO4 CH$EXACT_MASS: 259.1784 CH$SMILES: CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CH$IUPAC: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 CH$LINK: CHEBI 84834 CH$LINK: LIPIDMAPS LMFA07070001 CH$LINK: PUBCHEM CID:3246938 CH$LINK: INCHIKEY VVPRQWTYSNDTEA-LLVKDONJSA-N CH$LINK: CHEMSPIDER 2497478
AC$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 3.163 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1863 MS$FOCUSED_ION: PRECURSOR_M/Z 260.1856 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-9020000000-99a7cedfd11660275588 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 57.0325 1608 1 85.029 1441790 999 99.08 120582 83 117.0908 4094 2 144.1019 9450 6 201.1117 146824 101 260.1853 314198 217 262.1909 3532 2 //