ACCESSION: MSBNK-RIKEN_ReSpect-PS017205
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 50

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

PK$SPLASH: splash10-004l-9000000000-d23672bffc9123c7e0b2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0 2517.0 62
  51.0 20580.0 507
  76.0 9268.0 228
  77.0 40572.0 999
  85.0 1322.0 33
  90.0 1917.0 47
  91.0 3946.0 97
  92.0 2945.0 73
  93.0 18650.0 459
  94.0 21227.0 523
  95.0 5539.0 136
  96.0 4926.0 121
  97.0 1996.0 49
//