ACCESSION: MSBNK-Antwerp_Univ-METOX_P100602_F638
RECORD_TITLE: Trimethylamine N-oxide; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.04
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$NAME: Trimethylamine N-oxide
CH$NAME: Trimethylamine oxide
CH$NAME: N,N-dimethylmethanamine oxide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₉NO
CH$EXACT_MASS: 75.06841
CH$SMILES: C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
CH$LINK: CAS 1184-78-7
CH$LINK: CHEBI 15724
CH$LINK: KEGG C01104
CH$LINK: PUBCHEM CID:1145
CH$LINK: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1113
CH$LINK: COMPTOX DTXSID8049678

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 151.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 76.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7060150
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$SPLASH: splash10-0a4i-9000000000-284ff12a6d21d3af5230
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0345 C2H4N+ 1 42.0338 14.86
  43.0422 C2H5N+ 1 43.0417 12.5
  44.0496 C2H6N+ 1 44.0495 2.78
  56.0503 C3H6N+ 1 56.0495 13.95
  58.0656 C3H8N+ 1 58.0651 7.72
  59.0735 C3H9N+ 1 59.073 9.45
  61.0523 C2H7NO+ 1 61.0522 1.32
  76.0761 C3H10NO+ 1 76.0757 5.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.0345 9935.1 19
  43.0422 7897.7 15
  44.0496 776 1
  56.0503 2311.2 4
  58.0656 520498.3 999
  59.0735 247556.8 475
  61.0523 614.7 1
  76.0761 154734.1 296
//