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MassBank Record: KO004180

Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO004180
RECORD_TITLE: Trimethylamine N-oxide; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-052f-9000000000-7f27d29305df82f75dfe
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  18.200 29703.0 25
  29.500 34653.5 29
  38.100 69307.0 58
  42.200 950496.0 789
  43.100 391089.5 325
  44.100 44554.5 37
  55.800 89109.0 74
  57.200 84158.5 70
  58.300 1202971.5 999
  60.100 227723.0 189
  96.300 9901.0 8
  149.300 24752.5 21
  466.700 19802.0 16
//

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