ACCESSION: MSBNK-Keio_Univ-KO003401
RECORD_TITLE: Mecamylamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-003r-9000000000-e197ecfa004b426aeb2b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  32.200 84158.5 11
  41.200 628713.5 85
  43.200 356436.0 48
  45.100 188119.0 25
  53.300 336634.0 45
  55.100 549505.5 74
  57.400 153465.5 21
  65.100 430693.5 58
  66.000 232673.5 31
  67.100 2138616.0 288
  69.000 158416.0 21
  77.000 574258.0 77
  79.100 5584164.0 751
  80.400 69307.0 9
  81.200 7425750.0 999
  91.200 217822.0 29
  93.200 178218.0 24
  95.200 762377.0 103
  106.800 34653.5 5
  107.800 14851.5 2
  109.000 79208.0 11
  136.200 19802.0 3
//