ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_F638
RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1516
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$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 986191
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$SPLASH: splash10-000i-9150000000-f8c27c281a77a06926b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0283 C3H5O2+ 1 73.0284 -1.66
  79.0536 C6H7+ 1 79.0542 -8.18
  81.0705 C6H9+ 1 81.0699 7.75
  85.0284 C4H5O2+ 1 85.0284 0.08
  97.1012 C7H13+ 1 97.1012 0.42
  101.0581 C5H9O2+ 1 101.0597 -15.94
  107.0852 C8H11+ 1 107.0855 -2.91
  125.0961 C8H13O+ 1 125.0961 -0.25
  143.1064 C8H15O2+ 1 143.1067 -2.11
  144.1014 C7H14NO2+ 1 144.1019 -3.74
  227.1279 C12H19O4+ 2 227.1278 0.32
  228.1313 C12H20O4+ 1 228.1356 -18.71
  286.202 C15H28NO4+ 1 286.2013 2.63
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0283 2576.3 18
  79.0536 670.8 4
  81.0705 363 2
  85.0284 138891.9 999
  97.1012 1466.1 10
  101.0581 199 1
  107.0852 338.8 2
  125.0961 17607.4 126
  143.1064 9080.6 65
  144.1014 3515.4 25
  227.1279 24020.2 172
  228.1313 1907.7 13
  286.202 54383.6 391
//