ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_EF88
RECORD_TITLE: LAUROYLCARNITINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1004

CH$NAME: LAUROYLCARNITINE
CH$NAME: (3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₃₇NO₄
CH$EXACT_MASS: 343.2723
CH$SMILES: CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CH$IUPAC: InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1
CH$LINK: CAS 7023-03-2
CH$LINK: CHEBI 77086
CH$LINK: PUBCHEM CID:168381
CH$LINK: INCHIKEY FUJLYHJROOYKRA-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER 147288

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.567 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 761828
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 3.4.0

PK$SPLASH: splash10-000i-9001000000-00dce6ab98c4cf1f8ed7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0544 C3H7+ 1 43.0542 3.61
  55.0549 C4H7+ 1 55.0542 13.1
  57.0338 C3H5O+ 1 57.0335 6.17
  60.082 C3H10N+ 1 60.0808 19.77
  71.0856 C5H11+ 1 71.0855 1.5
  81.0684 C6H9+ 1 81.0699 -18.71
  83.0851 C6H11+ 1 83.0855 -4.6
  85.029 C4H5O2+ 1 85.0284 7.42
  86.0356 C4H6O2+ 1 86.0362 -7.12
  86.1312 C3H18O2+ 1 86.1301 12.84
  95.0875 C7H11+ 1 95.0855 20.57
  97.1013 C7H13+ 1 97.1012 1.03
  103.0741 C5H11O2+ 1 103.0754 -11.79
  109.0985 C8H13+ 1 109.1012 -24.12
  129.0813 C6H11NO2+ 1 129.0784 22.25
  144.1032 C7H14NO2+ 1 144.1019 8.8
  165.1646 C12H21+ 1 165.1638 5.05
  183.1739 C12H23O+ 1 183.1743 -2.52
  201.1844 C12H25O2+ 1 201.1849 -2.67
  270.1318 C17H18O3+ 1 270.125 24.9
  285.2074 C19H27NO+ 2 285.2087 -4.62
  344.2819 C19H38NO4+ 1 344.2795 6.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.0544 418.7 5
  55.0549 390.4 5
  57.0338 778.5 10
  60.082 5639.9 75
  71.0856 741.5 9
  81.0684 347.2 4
  83.0851 411.7 5
  85.029 75041.7 999
  86.0356 212 2
  86.1312 102.2 1
  95.0875 1284.7 17
  97.1013 225.2 2
  103.0741 150.3 2
  109.0985 723.4 9
  129.0813 131.1 1
  144.1032 1454.9 19
  165.1646 92 1
  183.1739 2620.7 34
  201.1844 283 3
  270.1318 137.1 1
  285.2074 2766 36
  344.2819 10668.5 142
//