ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_EF88
RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1026

CH$NAME: trans-2-octenoyl-L-carnitine
CH$NAME: (2E)-octenoylcarnitine
CH$NAME: 3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₂₇NO₄
CH$EXACT_MASS: 285.1940
CH$SMILES: O=C(OC(CC([O-])=O)C[N+](C)(C)C)/C=C/CCCCC
CH$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/b10-9+
CH$LINK: CHEBI 73037
CH$LINK: PUBCHEM CID:71464472
CH$LINK: INCHIKEY LOSHAHDSFZXVCT-MDZDMXLPSA-N
CH$LINK: CHEMSPIDER 21403177

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-994
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$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 286.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1016442
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$SPLASH: splash10-000i-9100000000-caaddf5fcd527907760d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.46
  58.0651 C3H8N+ 1 58.0651 -0.74
  59.0734 C3H9N+ 1 59.073 7.5
  60.0811 C3H10N+ 1 60.0808 4.88
  73.0287 C3H5O2+ 1 73.0284 4.19
  81.0686 C6H9+ 1 81.0699 -15.44
  83.0875 C6H11+ 1 83.0855 23.68
  85.0287 C4H5O2+ 1 85.0284 3.5
  86.1083 C6H14+ 1 86.109 -7.85
  87.0442 C4H7O2+ 1 87.0441 1.33
  97.1 C7H13+ 1 97.1012 -12.22
  125.0955 C8H13O+ 1 125.0961 -5.11
  129.0777 C6H11NO2+ 1 129.0784 -5.31
  143.1065 C8H15O2+ 1 143.1067 -0.82
  144.1003 C7H14NO2+ 1 144.1019 -11.03
  227.1269 C12H19O4+ 2 227.1278 -3.68
  286.199 C15H28NO4+ 1 286.2013 -7.92
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0179 3876.9 38
  58.0651 215.8 2
  59.0734 153.1 1
  60.0811 4433.1 43
  73.0287 3853.7 38
  81.0686 498.1 4
  83.0875 180.3 1
  85.0287 100807.1 999
  86.1083 217 2
  87.0442 174.7 1
  97.1 818.8 8
  125.0955 9739.9 96
  129.0777 123.1 1
  143.1065 4366.2 43
  144.1003 1637.9 16
  227.1269 5147.1 51
  286.199 4500.9 44
//