ACCESSION: MSBNK-Keio_Univ-KO003398
RECORD_TITLE: Mecamylamine; LC-ESI-QQ; MS2; CE:20 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 M039

CH$NAME: Mecamylamine
CH$NAME: Versamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₁N
CH$EXACT_MASS: 167.16740
CH$SMILES: CNC(C)(C21)C(C)(C)C(CC2)C1
CH$IUPAC: InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
CH$LINK: CAS 60-40-2
CH$LINK: KEGG C07511
CH$LINK: NIKKAJI J4.802J
CH$LINK: PUBCHEM SID:9714
CH$LINK: INCHIKEY IMYZQPCYWPFTAG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023240

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-9700000000-9505ece9327e31f47ce0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  32.300 356436.0 9
  45.000 306931.0 8
  49.900 123762.5 3
  57.000 64356.5 2
  60.900 39604.0 1
  62.800 44554.5 1
  67.000 564357.0 15
  69.100 128713.0 3
  71.100 108911.0 3
  73.300 163366.5 4
  74.900 49505.0 1
  76.800 24752.5 1
  79.300 99010.0 3
  81.200 38168355.0 999
  85.800 24752.5 1
  89.000 2910894.0 76
  95.100 2673270.0 70
  100.800 34653.5 1
  106.100 34653.5 1
  106.900 138614.0 4
  109.000 811882.0 21
  113.900 24752.5 1
  119.300 59406.0 2
  123.300 188119.0 5
  131.800 64356.5 2
  133.200 237624.0 6
  135.900 430693.5 11
  137.200 35069342.0 918
  139.400 24752.5 1
  150.200 396040.0 10
  151.200 495050.0 13
  168.200 2277230.0 60
//