ACCESSION: MSBNK-Antwerp_Univ-METOX_N101216_CC60
RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-378
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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 394.2928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12577
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$SPLASH: splash10-000i-0719000000-b467e144212084c664c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1128 C6H14N+ 1 100.1121 6.87
  107.011 C4H4NaO2+ 2 107.0104 5.82
  125.0204 C4H6NaO3+ 2 125.0209 -4.06
  139.1091 C7H16NaO+ 2 139.1093 -1.72
  166.0842 C7H13NNaO2+ 2 166.0838 2.07
  232.1215 C16H17Na+ 2 232.1222 -3.32
  293.1818 C20H23NO+ 4 293.1774 15.02
  335.2204 C18H32NaO4+ 3 335.2193 3.21
  336.2215 C19H30NO4+ 5 336.2169 13.59
  377.2634 C21H38NaO4+ 1 377.2662 -7.62
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  100.1128 636.2 463
  107.011 385.3 280
  125.0204 121 88
  139.1091 70 51
  166.0842 428.5 312
  232.1215 163.1 118
  293.1818 86.7 63
  335.2204 1371.2 999
  336.2215 248 180
  377.2634 247.1 180
//