ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_FB57
RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1578
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$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$FOCUSED_ION: BASE_PEAK 286.2021
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 344493
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$SPLASH: splash10-000i-9000000000-79206e11f8a30a61b392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0281 C3H5O2+ 1 73.0284 -4.28
  79.0549 C6H7+ 1 79.0542 8.03
  81.0701 C6H9+ 1 81.0699 3.05
  83.0859 C6H11+ 1 83.0855 4.07
  85.0285 C4H5O2+ 1 85.0284 0.79
  93.0678 C7H9+ 1 93.0699 -22.64
  98.0959 C6H12N+ 2 98.0964 -5.87
  144.0992 C7H14NO2+ 1 144.1019 -18.89
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  73.0281 5995.9 79
  79.0549 541.8 7
  81.0701 611.9 8
  83.0859 151.5 2
  85.0285 75443.3 999
  93.0678 139.2 1
  98.0959 138.8 1
  144.0992 340.9 4
//