ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_FB57
RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992
AC$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 313837
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$SPLASH: splash10-000i-9000000000-d8b53a983c4bdaed17b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -2.8
  55.0187 C3H3O+ 1 55.0178 15.36
  57.0346 C3H5O+ 1 57.0335 19.02
  58.0663 C3H8N+ 1 58.0651 19.47
  59.0715 H11O3+ 2 59.0703 20.37
  60.0817 C3H10N+ 1 60.0808 16.06
  69.0702 C5H9+ 1 69.0699 4.17
  73.0299 C3H5O2+ 1 73.0284 20.03
  79.0552 C6H7+ 1 79.0542 12.39
  81.0689 C6H9+ 1 81.0699 -11.98
  85.0289 C4H5O2+ 1 85.0284 5.66
  86.1555 C3H20NO+ 1 86.1539 18.4
  87.2001 C4H25N+ 1 87.1982 22.73
  129.0814 C6H11NO2+ 1 129.0784 22.65
  144.0985 C7H14NO2+ 1 144.1019 -23.82
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0385 30.2 1
  55.0187 5449.7 187
  57.0346 2763.6 95
  58.0663 543.3 18
  59.0715 400.7 13
  60.0817 991.4 34
  69.0702 231 7
  73.0299 1843 63
  79.0552 152.3 5
  81.0689 63 2
  85.0289 28963 999
  86.1555 60.5 2
  87.2001 46.1 1
  129.0814 354.4 12
  144.0985 150.2 5
//