ACCESSION: MSBNK-Keio_Univ-KO003449
RECORD_TITLE: N-Methylaniline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9000000000-23317f8f3fd84ec2e4ee
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  40.800 64356.5 9
  44.800 84158.5 12
  52.900 19802.0 3
  55.200 495050.0 70
  58.200 19802.0 3
  65.200 19802.0 3
  66.000 316832.0 45
  73.100 39604.0 6
  76.900 64356.5 9
  91.700 143564.5 20
  93.100 7069314.0 999
  108.000 148515.0 21
//