ACCESSION: MSBNK-Keio_Univ-KO003447
RECORD_TITLE: N-Methylaniline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-7900000000-5ec002e7d0f8fe65c6e5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  36.000 589109.5 28
  40.000 148515.0 7
  49.100 24752.5 1
  50.000 34653.5 2
  53.900 118812.0 6
  55.200 1237625.0 59
  59.300 9901.0 1
  62.500 9901.0 1
  72.900 2891092.0 137
  76.000 1955447.5 93
  90.900 9440603.5 448
  92.900 653466.0 31
  108.100 21029724.0 999
//