ACCESSION: MSBNK-Antwerp_Univ-METOX_N101206_F638
RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1012

CH$NAME: Myristoyl-L-carnitine
CH$NAME: Myristoylcarnitine
CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₄₁NO₄
CH$EXACT_MASS: 371.3036
CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
CH$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
CH$LINK: CHEBI 73061
CH$LINK: PUBCHEM CID:6426854
CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932274

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1369
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 372.3125
MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063507
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-00di-3009000000-a43e2b36fa5174266e53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0856 C5H11+ 1 71.0855 0.96
  81.0714 C6H9+ 1 81.0699 18.28
  83.0853 C6H11+ 1 83.0855 -3.22
  85.0288 C4H5O2+ 1 85.0284 5.05
  95.0848 C7H11+ 1 95.0855 -7.59
  97.101 C7H13+ 1 97.1012 -2.16
  109.1015 C8H13+ 1 109.1012 2.61
  111.1178 C8H15+ 1 111.1168 8.38
  123.1177 C9H15+ 1 123.1168 7.45
  137.1311 C10H17+ 1 137.1325 -10.06
  144.1021 C7H14NO2+ 1 144.1019 1.04
  151.149 C11H19+ 1 151.1481 5.6
  211.2059 C14H27O+ 1 211.2056 1.01
  313.2375 C18H33O4+ 2 313.2373 0.38
  314.2432 C18H34O4+ 2 314.2452 -6.2
  372.3118 C21H42NO4+ 1 372.3108 2.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0856 476.1 2
  81.0714 517.4 3
  83.0853 186.2 1
  85.0288 56582.2 332
  95.0848 2022.9 11
  97.101 581.5 3
  109.1015 459.6 2
  111.1178 985 5
  123.1177 655 3
  137.1311 251.5 1
  144.1021 2023.1 11
  151.149 217.6 1
  211.2059 1471.6 8
  313.2375 9454 55
  314.2432 794.8 4
  372.3118 170176.7 999
//