ACCESSION: MSBNK-Keio_Univ-KO003400
RECORD_TITLE: Mecamylamine; 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 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 40 V

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

PK$SPLASH: splash10-001i-9000000000-c6fd00cf5fa5e7d227e5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.100 237624.0 8
  43.100 534654.0 18
  44.900 529703.5 18
  53.000 173267.5 6
  55.200 534654.0 18
  57.200 524753.0 18
  59.500 9901.0 1
  65.100 242574.5 8
  66.000 118812.0 4
  67.100 3757429.5 128
  69.200 787129.5 27
  71.000 153465.5 5
  76.900 252475.5 9
  78.900 6425749.0 219
  81.200 29361415.5 999
  82.400 79208.0 3
  89.400 19802.0 1
  90.800 198020.0 7
  93.000 490099.5 17
  94.600 89109.0 3
  95.200 4004954.5 136
  105.200 49505.0 2
  106.800 74257.5 3
  109.400 262376.5 9
  123.100 19802.0 1
  136.000 44554.5 2
  136.300 24752.5 1
  137.100 163366.5 6
//