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MassBank Record: PS065003

Dimethylphenylamine, Dimethylaminobenzene, N,N-Dimethylbenzenamine, N,N-Dimethylphenylamine, N,N-Dimethylaniline; LC-ESI-QQ; MS2

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

ACCESSION: PS065003
RECORD_TITLE: Dimethylphenylamine, Dimethylaminobenzene, N,N-Dimethylbenzenamine, N,N-Dimethylphenylamine, N,N-Dimethylaniline; 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 Wako, 044-02763.
COMMENT: PRIMe compound in-house ID S0037
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$NAME: Dimethylphenylamine
CH$NAME: Dimethylaminobenzene
CH$NAME: N,N-Dimethylbenzenamine
CH$NAME: N,N-Dimethylphenylamine
CH$NAME: N,N-Dimethylaniline
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Aniline
CH$FORMULA: C8H11N
CH$EXACT_MASS: 121.183
CH$SMILES: CN(C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
CH$LINK: CAS 121-69-7
CH$LINK: KEGG C02846
CH$LINK: PUBCHEM CID:949
CH$LINK: INCHIKEY JLTDJTHDQAWBAV-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 122.13

PK$SPLASH: splash10-0a4i-0900000000-191b594389863ba626da
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  105.0 3454.0 34
  106.0 100270.0 999
  107.0 96061.0 957
  108.0 3035.0 30
//

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