MassBank Record: KO002166

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Aniline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002166
RECORD_TITLE: Aniline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A054

CH$NAME: phenylamine
CH$NAME: Arylamine
CH$NAME: Aniline
CH$NAME: Benzenamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H7N
CH$EXACT_MASS: 93.057850000000001955413608811795711517333984375
CH$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$LINK: CHEBI 17296
CH$LINK: CHEMPDB ANL
CH$LINK: COMPTOX DTXSID8020090
CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N
CH$LINK: KEGG C00292
CH$LINK: NIKKAJI J2.349C
CH$LINK: PUBCHEM SID:3586

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 94
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fb9-9000000000-35b2093eb2c81ba07d17
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  17.700 9901.0 51
  51.100 148515.0 768
  77.000 193069.5 999
  78.900 14851.5 77
//