ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_F638
RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 286.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2341576
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$SPLASH: splash10-000i-6290000000-0479424ddfea2ded08d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -3.04
  55.0171 C3H3O+ 1 55.0178 -13.1
  57.0322 C3H5O+ 1 57.0335 -23.28
  60.0808 C3H10N+ 1 60.0808 0.08
  73.0275 C3H5O2+ 1 73.0284 -12.57
  81.0692 C6H9+ 1 81.0699 -8.67
  85.0274 C4H5O2+ 1 85.0284 -11.41
  97.1015 C7H13+ 1 97.1012 3.14
  125.0937 C8H13O+ 1 125.0961 -19.05
  143.1043 C8H15O2+ 1 143.1067 -16.49
  144.1 C7H14NO2+ 1 144.1019 -13.04
  227.1239 C12H19O4+ 1 227.1278 -16.96
  286.1975 C15H28NO4+ 1 286.2013 -13.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0385 211.4 1
  55.0171 2268.1 18
  57.0322 708.2 5
  60.0808 7002.9 57
  73.0275 2673.8 21
  81.0692 198.7 1
  85.0274 100888.9 821
  97.1015 361 2
  125.0937 23397.2 190
  143.1043 9763.2 79
  144.1 3798.6 30
  227.1239 41447.9 337
  286.1975 122664.7 999
//