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MassBank Record: KO004178

Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004178
RECORD_TITLE: Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T051

CH$NAME: Trimethylamine N-oxide
CH$NAME: (CH3)3NO
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H9NO
CH$EXACT_MASS: 75.06841
CH$SMILES: C[N+1](C)(C)[O-1]
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$LINK: NIKKAJI J7.304K
CH$LINK: PUBCHEM SID:4338
CH$LINK: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8049678

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 76
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-54c4798b9d38df37e8a2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  17.500 24752.5 1
  38.900 19802.0 1
  41.700 29703.0 1
  42.000 183168.5 5
  43.000 202970.5 5
  44.400 103960.5 3
  53.800 44554.5 1
  55.600 138614.0 4
  56.400 49505.0 1
  58.100 39069346.0 999
  59.100 2702973.0 69
  60.200 1886140.5 48
  61.200 198020.0 5
  76.100 138614.0 4
//

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