ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_EF88
RECORD_TITLE: L-Carnitine hydrochloride; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.13
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
CH$LINK: COMPTOX DTXSID4023208

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 162.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2156932
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$SPLASH: splash10-0ikl-9400000000-7659509add99cc3a4271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0392 C3H5+ 1 41.0386 15.88
  43.0184 C2H3O+ 1 43.0178 13.83
  44.05 C2H6N+ 1 44.0495 11.76
  45.0575 C2H7N+ 1 45.0573 4.82
  57.0336 C3H5O+ 1 57.0335 2.43
  58.0651 C3H8N+ 1 58.0651 0
  59.0729 C3H9N+ 1 59.073 -0.14
  60.0808 C3H10N+ 1 60.0808 -0.42
  61.1087 H15NO2+ 1 61.1097 -17.59
  85.0279 C4H5O2+ 1 85.0284 -6.07
  102.0904 C5H12NO+ 1 102.0913 -9.68
  103.0377 C4H7O3+ 1 103.039 -12.31
  144.0994 C7H14NO2+ 1 144.1019 -17.12
  162.1105 C7H16NO3+ 1 162.1125 -12.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0392 2662.6 46
  43.0184 55738.7 963
  44.05 3181.9 55
  45.0575 2931.9 50
  57.0336 16887.1 292
  58.0651 13429 232
  59.0729 10590.1 183
  60.0808 57770.2 999
  61.1087 160 2
  85.0279 44348.7 766
  102.0904 32038.1 554
  103.0377 45223.3 782
  144.0994 136.4 2
  162.1105 26385.2 456
//