ACCESSION: MSBNK-Antwerp_Univ-METOX_N101316_9EE2
RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-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 1013

CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine
CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₅H₄₅NO₄
CH$EXACT_MASS: 423.3349
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3
CH$LINK: CHEBI 181891
CH$LINK: PUBCHEM CID:75598966
CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21238938

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-663
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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$FOCUSED_ION: BASE_PEAK 424.3439
MS$FOCUSED_ION: PRECURSOR_M/Z 446.3241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82932
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$SPLASH: splash10-000i-0009000000-8acc3ec5c86dcdcbf707
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0424 C3H8NaO2+ 2 99.0417 8.07
  107.0094 C4H4NaO2+ 1 107.0104 -8.87
  125.0213 C4H6NaO3+ 3 125.0209 3.47
  303.2288 C18H32NaO2+ 2 303.2295 -2.19
  304.2343 C18H33NaO2+ 3 304.2373 -9.72
  343.2539 C22H33NO2+ 3 343.2506 9.75
  365.1508 C24H22NaO2+ 2 365.1512 -1.14
  387.2508 C22H36NaO4+ 3 387.2506 0.61
  388.2543 C22H37NaO4+ 5 388.2584 -10.7
  390.2027 C23H29NNaO3+ 2 390.204 -3.14
  446.3238 C25H45NNaO4+ 1 446.3241 -0.64
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  99.0424 217 12
  107.0094 918.4 50
  125.0213 134.8 7
  303.2288 98.2 5
  304.2343 148.1 8
  343.2539 55.9 3
  365.1508 126.1 6
  387.2508 18012 999
  388.2543 1949.2 108
  390.2027 44.5 2
  446.3238 1022.1 56
//