ACCESSION: MSBNK-BGC_Munich-RP024902
RECORD_TITLE: Decanoyl-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 249

CH$NAME: Decanoyl-L-Carnitine
CH$NAME: Decanoylcarnitine
CH$NAME: 3-decanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₃₃NO₄
CH$EXACT_MASS: 315.2410
CH$SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3
CH$LINK: CHEBI 68830
CH$LINK: PUBCHEM CID:10245190
CH$LINK: INCHIKEY LZOSYCMHQXPBFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8420677

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$CHROMATOGRAPHY: RETENTION_TIME 4.393 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 316.2494
MS$FOCUSED_ION: PRECURSOR_M/Z 316.2482
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$SPLASH: splash10-000i-9014000000-84dabb4152e9e792bba3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.085 9440 6
  81.0692 9624 6
  85.0283 1442982 999
  95.0851 8676 6
  137.1319 1554 1
  144.1021 12468 8
  155.1428 36782 25
  173.1533 2518 1
  257.1743 170496 118
  259.1805 1968 1
  316.2479 654978 453
  318.2541 12404 8
//