ACCESSION: MSBNK-Antwerp_Univ-METOX_N101316_2347
RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-289
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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$FOCUSED_ION: BASE_PEAK 424.3441
MS$FOCUSED_ION: PRECURSOR_M/Z 446.3241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2000
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$SPLASH: splash10-0pb9-0910000000-1ec27454fc4086a1f77b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1103 C4H15NNa+ 3 100.1097 6.06
  107.0724 C7H9N+ 3 107.073 -5.32
  288.1616 C17H22NO3+ 2 288.1594 7.46
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  100.1103 253.5 988
  107.0724 256.2 999
  288.1616 93.3 363
//