ACCESSION: MSBNK-RIKEN_ReSpect-PS017204
RECORD_TITLE: Aminophen, Benzeneamine, aminobenzene, phenylamine, Arylamine, Benzidam, Anyvim, kyanol, Krystallin, Benzamine, Aniline, Aminobenzene; 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, A9880.
COMMENT: PRIMe compound in-house ID 172
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$NAME: Aminophen
CH$NAME: Benzeneamine
CH$NAME: aminobenzene
CH$NAME: phenylamine
CH$NAME: Arylamine
CH$NAME: Benzidam
CH$NAME: Anyvim
CH$NAME: kyanol
CH$NAME: Krystallin
CH$NAME: Benzamine
CH$NAME: Aniline
CH$NAME: Aminobenzene
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Aniline
CH$FORMULA: C₆H₇N
CH$EXACT_MASS: 93.129
CH$SMILES: C1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
CH$LINK: CAS 62-53-3
CH$LINK: KEGG C00292
CH$LINK: PUBCHEM CID:6115
CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 94.07

PK$SPLASH: splash10-004i-9000000000-31f3a84f724d5ca04893
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  50.0 4249.0 48
  51.0 19777.0 223
  76.0 23382.0 264
  77.0 88617.0 999
  93.0 7619.0 86
  94.0 13828.0 156
//