ACCESSION: MSBNK-BGC_Munich-RP025503
RECORD_TITLE: Hexanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.163 min
AC$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$SPLASH: splash10-000i-9000000000-a903b8e4beb3683b1bf3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0327 38578 26
  71.0848 49640 34
  84.0803 35784 24
  85.0283 1442266 999
  89.059 2392 1
  99.0801 2792 1
  129.0787 1544 1
  144.1018 2152 1
//