ACCESSION: MSBNK-RIKEN_ReSpect-PT109613
RECORD_TITLE: N,N-dimethylmethanamine oxide, Trimethylamine N-oxide dihydrate, TMANO, N,N-Dimethylmethanamine oxide, TMAO; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N,N-dimethylmethanamine oxide
CH$NAME: Trimethylamine N-oxide dihydrate
CH$NAME: TMANO
CH$NAME: N,N-Dimethylmethanamine oxide
CH$NAME: TMAO
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C₃H₉NO
CH$EXACT_MASS: 75.111
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: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$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: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 76.07621

PK$SPLASH: splash10-056r-9000000000-72bdd3a0798c28024038
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.0667 18.1 560
  59.0736 7.097 220
  60.0462 2.731 85
  76.0762 32.28 999
//