ACCESSION: MSBNK-Antwerp_Univ-METOX_P100601_F638
RECORD_TITLE: PALMITOYLCARNITINE; 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 1006

CH$NAME: PALMITOYLCARNITINE
CH$NAME: L-Palmitoylcarnitine
CH$NAME: (3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₄₅NO₄
CH$EXACT_MASS: 399.3349
CH$SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1
CH$LINK: CAS 1935-18-8
CH$LINK: CHEBI 17490
CH$LINK: KEGG C02990
CH$LINK: LIPIDMAPS LMFA07070004
CH$LINK: PUBCHEM CID:11953816
CH$LINK: INCHIKEY XOMRRQXKHMYMOC-OAQYLSRUSA-N
CH$LINK: CHEMSPIDER 10128117

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 400.3431
MS$FOCUSED_ION: PRECURSOR_M/Z 400.3421
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7589334
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$SPLASH: splash10-0udr-7000900000-64d837e9cbcedcb83a48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0552 C3H7+ 1 43.0542 23.55
  57.0343 C3H5O+ 1 57.0335 15.05
  57.0701 C4H9+ 1 57.0699 3.22
  58.0653 C3H8N+ 1 58.0651 2.87
  60.0817 C3H10N+ 1 60.0808 14.62
  67.0547 C5H7+ 1 67.0542 7.03
  69.069 C5H9+ 1 69.0699 -12.86
  71.0857 C5H11+ 1 71.0855 2.25
  81.0697 C6H9+ 1 81.0699 -1.92
  83.0859 C6H11+ 1 83.0855 4.7
  85.0288 C4H5O2+ 1 85.0284 4.89
  95.0864 C7H11+ 1 95.0855 8.78
  97.1005 C7H13+ 1 97.1012 -6.52
  109.101 C8H13+ 1 109.1012 -1.76
  111.1169 C8H15+ 1 111.1168 0.52
  123.1168 C9H15+ 1 123.1168 0.04
  137.1311 C10H17+ 1 137.1325 -10.33
  144.1019 C7H14NO2+ 1 144.1019 -0.31
  221.2261 C16H29+ 1 221.2264 -1.16
  239.2359 C16H31O+ 1 239.2369 -4.24
  257.2476 C16H33O2+ 1 257.2475 0.53
  341.268 C20H37O4+ 2 341.2686 -1.99
  342.2709 C20H38O4+ 3 342.2765 -16.22
  400.3427 C23H46NO4+ 1 400.3421 1.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.0552 1049.2 2
  57.0343 3293.3 6
  57.0701 5546.1 11
  58.0653 562.2 1
  60.0817 40214.9 85
  67.0547 853.7 1
  69.069 1016.8 2
  71.0857 4225.6 8
  81.0697 2915.5 6
  83.0859 3155.7 6
  85.0288 317981.9 675
  95.0864 2675.7 5
  97.1005 936.3 1
  109.101 2594.1 5
  111.1169 816.1 1
  123.1168 2009.7 4
  137.1311 602.7 1
  144.1019 8848.1 18
  221.2261 850.1 1
  239.2359 11570.8 24
  257.2476 2466.2 5
  341.268 36415.5 77
  342.2709 1259 2
  400.3427 470370.6 999
//