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MassBank Record: KO003450

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

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

ACCESSION: KO003450
RECORD_TITLE: N-Methylaniline; 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 M066

CH$NAME: N-Methylaniline
CH$NAME: N-Methylbenzenamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H9N
CH$EXACT_MASS: 107.07350
CH$SMILES: CNc(c1)cccc1
CH$IUPAC: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
CH$LINK: CAS 100-61-8
CH$LINK: CHEBI 15733
CH$LINK: KEGG C02299
CH$LINK: NIKKAJI J3.591B
CH$LINK: PUBCHEM SID:5354
CH$LINK: INCHIKEY AFBPFSWMIHJQDM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021841

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$FOCUSED_ION: PRECURSOR_M/Z 108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-e4fe4b799492d5de6a4e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  39.500 34653.5 17
  42.800 9901.0 5
  45.200 84158.5 42
  54.000 34653.5 17
  55.000 64356.5 32
  65.100 188119.0 94
  66.100 985149.5 490
  76.100 44554.5 22
  77.300 89109.0 44
  78.200 49505.0 25
  92.100 509901.5 253
  93.100 2009903.0 999
  295.600 24752.5 12
//

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