ACCESSION: MSBNK-Antwerp_Univ-METOX_P100121_EBBF
RECORD_TITLE: DEOXYCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M]+
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 1001

CH$NAME: DEOXYCARNITINE
CH$NAME: 4-(Trimethylammonio)butanoate
CH$NAME: 4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₅NO₂
CH$EXACT_MASS: 145.1103
CH$SMILES: C[N+](C)(CCCC([O-])=O)C
CH$IUPAC: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
CH$LINK: CAS 407-64-7
CH$LINK: CHEBI 16244
CH$LINK: PUBCHEM CID:725
CH$LINK: INCHIKEY JHPNVNIEXXLNTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 705
CH$LINK: COMPTOX DTXSID00961102

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-994
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.393 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 146.1179
MS$FOCUSED_ION: PRECURSOR_M/Z 145.1097
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38941
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$SPLASH: splash10-0a4l-9000000000-6db110a4e3e82b77d0f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.034 C2H4N+ 1 42.0338 4.16
  44.05 C2H6N+ 1 44.0495 11.68
  44.9971 CHO2+ 1 44.9971 -0.96
  58.0652 C3H8N+ 1 58.0651 1.26
  60.0818 C3H10N+ 1 60.0808 16.27
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.034 192.8 250
  44.05 393.1 510
  44.9971 127.3 165
  58.0652 769.1 999
  60.0818 96 124
//