ACCESSION: MSBNK-RIKEN-PR100108
RECORD_TITLE: Aniline; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Aniline
CH$NAME: Benzeneamine
CH$NAME: phenylamine
CH$NAME: Aminophen
CH$NAME: kyanol
CH$NAME: Arylamine
CH$NAME: Benzamine
CH$NAME: Aminobenzene
CH$NAME: Anyvim
CH$NAME: Benzidam
CH$NAME: Krystallin
CH$COMPOUND_CLASS: Amine
CH$FORMULA: C₆H₇N
CH$EXACT_MASS: 93.05785
CH$SMILES: Nc(c1)cccc1
CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
CH$LINK: CAS 62-53-3
CH$LINK: CHEMSPIDER 5889
CH$LINK: KEGG C00292
CH$LINK: PUBCHEM CID:6115
CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020090

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 94.06565
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-8ab282b725391b0d9923
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0347 2.134 316
  78.4789 0.5782 86
  94.0657 6.753 999
//