ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_FB57
RECORD_TITLE: L-Carnitine hydrochloride; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1002

CH$NAME: L-Carnitine hydrochloride
CH$NAME: Levocarnitine
CH$NAME: (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.1052
CH$SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
CH$LINK: CAS 541-15-1
CH$LINK: CHEBI 16347
CH$LINK: KEGG C00318
CH$LINK: PUBCHEM CID:10917
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 10455

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-986
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.563 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 162.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 407144
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$SPLASH: splash10-052f-9000000000-4901a8594b7700029a3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0394 C3H5+ 1 41.0386 19.74
  43.0181 C2H3O+ 1 43.0178 6.84
  44.0497 C2H6N+ 1 44.0495 6.23
  45.0571 C2H7N+ 1 45.0573 -3.48
  57.0336 C3H5O+ 1 57.0335 2.35
  58.0651 C3H8N+ 1 58.0651 0.21
  59.073 C3H9N+ 1 59.073 1.58
  60.0806 C3H10N+ 1 60.0808 -3.32
  84.0791 C2H12O3+ 2 84.0781 12.26
  85.0287 C4H5O2+ 1 85.0284 3.49
  91.0523 C7H7+ 1 91.0542 -20.88
  100.1092 C3H16O3+ 1 100.1094 -1.96
  102.0893 C5H12NO+ 1 102.0913 -19.91
  103.0371 C4H7O3+ 1 103.039 -18.5
  133.9982 C7H2O3+ 1 133.9998 -12.01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0394 589 30
  43.0181 17401.9 892
  44.0497 5020.6 257
  45.0571 4762.5 244
  57.0336 1659.6 85
  58.0651 19477.7 999
  59.073 1989.5 102
  60.0806 6177 316
  84.0791 220.8 11
  85.0287 568.2 29
  91.0523 97 4
  100.1092 44 2
  102.0893 1341.1 68
  103.0371 106.2 5
  133.9982 23 1
//