ACCESSION: MSBNK-BGC_Munich-RP025402
RECORD_TITLE: Tetradecanoyl-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 254

CH$NAME: Tetradecanoyl-L-Carnitine
CH$NAME: L-Myristoylcarnitine
CH$NAME: (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₄₁NO₄
CH$EXACT_MASS: 371.3036
CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1
CH$LINK: CHEBI 84634
CH$LINK: PUBCHEM CID:53477791
CH$LINK: INCHIKEY PSHXNVGSVNEJBD-LJQANCHMSA-N
CH$LINK: CHEMSPIDER 30776567

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$CHROMATOGRAPHY: RETENTION_TIME 5.378 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 372.3129
MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108
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$SPLASH: splash10-00dr-7009000000-293235d01345fda6d2ae
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0849 3638 2
  83.0848 1742 1
  85.0276 1390100 929
  95.085 7448 4
  97.1005 3550 2
  109.1007 3946 2
  111.1163 3388 2
  123.1166 2438 1
  137.132 1716 1
  144.1019 16722 11
  211.2053 42742 28
  229.2164 2424 1
  313.237 197282 131
  314.2408 38412 25
  315.2438 2334 1
  372.3108 1493460 999
  374.3172 48490 32
//