ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_EF88
RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; 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 1014

CH$NAME: 2(E)-octenoyl-L-carnitine
CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₂₇NO₄
CH$EXACT_MASS: 285.1940
CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3
CH$LINK: PUBCHEM CID:77908887
CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1694
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$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$FOCUSED_ION: BASE_PEAK 286.2019
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 762484
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$SPLASH: splash10-000i-9000000000-6e2fd428f4b76f51bc06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0283 C3H5O2+ 1 73.0284 -2.1
  79.0546 C6H7+ 1 79.0542 4.92
  81.0698 C6H9+ 1 81.0699 -0.55
  83.0846 C6H11+ 1 83.0855 -10.97
  85.0282 C4H5O2+ 1 85.0284 -2.69
  97.1009 C7H13+ 1 97.1012 -2.96
  107.0858 C8H11+ 1 107.0855 2.65
  125.0955 C8H13O+ 1 125.0961 -4.68
  129.0781 C6H11NO2+ 1 129.0784 -2.73
  143.107 C8H15O2+ 1 143.1067 2.6
  144.1007 C7H14NO2+ 1 144.1019 -8.54
  227.1275 C12H19O4+ 2 227.1278 -1.05
  228.1317 C12H20O4+ 1 228.1356 -17.09
  286.2016 C15H28NO4+ 1 286.2013 1.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0283 8263.8 48
  79.0546 776.6 4
  81.0698 338.4 1
  83.0846 380.4 2
  85.0282 169319.8 999
  97.1009 1130.8 6
  107.0858 235.2 1
  125.0955 5619.5 33
  129.0781 236.9 1
  143.107 4186.6 24
  144.1007 2634.6 15
  227.1275 1824.9 10
  228.1317 251 1
  286.2016 2196.7 12
//