ACCESSION: MSBNK-Antwerp_Univ-METOX_N101216_9EE2
RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-396
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$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$FOCUSED_ION: BASE_PEAK 372.3127
MS$FOCUSED_ION: PRECURSOR_M/Z 394.2928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 127561
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$SPLASH: splash10-000i-0009000000-470d8850ea0b6f05ca93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.9921 C4H2NaO2+ 1 104.9947 -24.89
  107.0108 C4H4NaO2+ 2 107.0104 3.9
  126.0522 C4H9NNaO2+ 2 126.0525 -3.09
  165.0665 C11H10Na+ 2 165.0675 -5.96
  166.0835 C7H13NNaO2+ 2 166.0838 -1.97
  269.2272 C20H29+ 3 269.2264 2.89
  335.2198 C18H32NaO4+ 3 335.2193 1.65
  336.2231 C18H33NaO4+ 4 336.2271 -12.03
  337.271 C19H38NaO3+ 2 337.2713 -0.9
  377.2657 C21H38NaO4+ 1 377.2662 -1.38
  378.2642 C20H37NNaO4+ 1 378.2615 7.24
  394.2932 C21H41NNaO4+ 1 394.2928 0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  104.9921 77.4 3
  107.0108 762.4 31
  126.0522 37.1 1
  165.0665 91.7 3
  166.0835 219.9 9
  269.2272 60.4 2
  335.2198 24151.4 999
  336.2231 1303.6 53
  337.271 25.6 1
  377.2657 608.1 25
  378.2642 255 10
  394.2932 4829.3 199
//