ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_FB57
RECORD_TITLE: LAUROYLCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min
AC$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 539893
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$SPLASH: splash10-000i-9000000000-bfb2152ce7b1709514c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0313 C3H4+ 1 40.0308 14.3
  53.0373 C4H5+ 1 53.0386 -24
  55.0532 C4H7+ 1 55.0542 -18.24
  57.0691 C4H9+ 1 57.0699 -13.14
  58.0665 C3H8N+ 1 58.0651 23.43
  67.0551 C5H7+ 1 67.0542 13.57
  69.0692 C5H9+ 1 69.0699 -9.97
  79.0523 C6H7+ 1 79.0542 -24.24
  81.0711 C6H9+ 1 81.0699 14.63
  85.0305 C4H5O2+ 1 85.0284 24.17
  95.0873 C7H11+ 1 95.0855 18.52
  109.0997 C8H13+ 1 109.1012 -13.86
  121.0518 C7H7NO+ 2 121.0522 -3.83
  129.0795 C6H11NO2+ 1 129.0784 8.5
  144.103 C7H14NO2+ 1 144.1019 7.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  40.0313 72.1 1
  53.0373 104 1
  55.0532 431.4 7
  57.0691 2772.2 50
  58.0665 468.6 8
  67.0551 740.9 13
  69.0692 342.2 6
  79.0523 75.1 1
  81.0711 535.1 9
  85.0305 54991.2 999
  95.0873 593.8 10
  109.0997 131.1 2
  121.0518 67.6 1
  129.0795 68.6 1
  144.103 1670.3 30
//