ACCESSION: MSBNK-RIKEN_ReSpect-PS096102
RECORD_TITLE: TMANO, Trimethylamine N-oxide dihydrate, N,N-Dimethylmethanamine oxide, TMAO; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T0514.
COMMENT: PRIMe compound in-house ID N0019
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: TMANO
CH$NAME: Trimethylamine N-oxide dihydrate
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$LINK: KEGG C01104
CH$LINK: PUBCHEM CID:1145
CH$LINK: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 76.07

PK$SPLASH: splash10-0a4i-9000000000-b4ef7c817b0385d3ceb2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0 22522.0 153
  58.0 107923.0 731
  59.0 147453.0 999
  75.0 7076.0 48
  76.0 47159.0 320
//