ACCESSION: MSBNK-BGC_Munich-RP025303
RECORD_TITLE: Octanoyl-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 253

CH$NAME: Octanoyl-L-Carnitine
CH$NAME: L-Octanoylcarnitine
CH$NAME: (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₂₉NO₄
CH$EXACT_MASS: 287.2097
CH$SMILES: CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
CH$LINK: CHEBI 18102
CH$LINK: KEGG C02838
CH$LINK: LIPIDMAPS LMFA07070002
CH$LINK: PUBCHEM CID:11953814
CH$LINK: INCHIKEY CXTATJFJDMJMIY-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 10128115

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$CHROMATOGRAPHY: RETENTION_TIME 3.866 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 288.2169
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$SPLASH: splash10-000i-9000000000-baacfd8fdf289be8e6bb
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0329 20964 16
  57.0694 30286 24
  58.0647 10352 8
  67.0536 7712 6
  84.0805 12580 10
  85.0279 1243620 999
  89.0594 1348 1
  144.1012 2146 1
//