ACCESSION: MSBNK-RIKEN_ReSpect-PS017203
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 30

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

PK$SPLASH: splash10-004i-9000000000-b264c37b43dd47b32122
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  50.0 4414.0 33
  51.0 30271.0 226
  76.0 29258.0 218
  77.0 133815.0 999
  93.0 8121.0 61
  94.0 46178.0 345
//