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MassBank Record: KO004179

Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004179
RECORD_TITLE: Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-7b4ea1bc9a14eef87f35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  23.200 29703.0 3
  29.800 34653.5 3
  38.100 19802.0 2
  42.200 871288.0 84
  43.200 801981.0 78
  44.000 79208.0 8
  56.200 227723.0 22
  57.300 44554.5 4
  58.300 10311891.5 999
  59.600 89109.0 9
  60.200 1262377.5 122
  70.600 49505.0 5
  73.300 69307.0 7
  76.000 34653.5 3
  183.200 24752.5 2
  244.800 24752.5 2
//

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