ACCESSION: MSBNK-Antwerp_Univ-METOX_N101416_9EE2
RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-450
AC$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$FOCUSED_ION: BASE_PEAK 286.2024
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61458
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$SPLASH: splash10-0002-0191000000-e6abb5a3032ae6da8adb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0105 C4H4NaO2+ 2 107.0104 1.62
  114.0916 C6H12NO+ 2 114.0913 2.52
  165.0857 C8H14NaO2+ 1 165.0886 -17.72
  166.086 C9H12NO2+ 2 166.0863 -1.34
  174.0866 C6H15NaO4+ 3 174.0863 2.17
  249.1101 C12H18NaO4+ 3 249.1097 1.33
  250.112 C13H16NO4+ 2 250.1074 18.48
  266.1709 C13H25NNaO3+ 2 266.1727 -6.75
  308.1826 C15H27NNaO4+ 1 308.1832 -2.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  107.0105 1475.6 122
  114.0916 264 21
  165.0857 83.1 6
  166.086 215.6 17
  174.0866 76.8 6
  249.1101 11997.5 999
  250.112 392 32
  266.1709 93.1 7
  308.1826 1483 123
//